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/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa: 1 curr_seq: _CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa: 1 curr_seq: _CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa: 1 curr_seq: _CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa: 1 curr_seq: _CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa: 1 curr_seq: _CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa: 1 curr_seq: _CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa: 1 curr_seq: _CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa: 1 curr_seq: _CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa: 1 curr_seq: _CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-mir-100_MI000010-8e977b3e/inputs/seq.fa: 1 curr_seq: _CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGUUGCCACAAACCCGUAGAUCCGAACUUGUGGUAUUAGUCCGCACAAGCUUGUAUCUAUAGGUAUGUGUCUGUUAGG 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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: -316.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.583045 (E_RNA) where: Base-Base interactions energy: -4.937 where: short stacking energy: -4.937 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -316.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.583045 (E_RNA) where: Base-Base interactions energy: -4.937 where: short stacking energy: -4.937 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -316.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.583045 (E_RNA) where: Base-Base interactions energy: -4.937 where: short stacking energy: -4.937 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -316.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.583045 (E_RNA) where: Base-Base interactions energy: -4.937 where: short stacking energy: -4.937 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -316.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.583045 (E_RNA) where: Base-Base interactions energy: -4.937 where: short stacking energy: -4.937 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -316.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.583045 (E_RNA) where: Base-Base interactions energy: -4.937 where: short stacking energy: -4.937 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -316.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.583045 (E_RNA) where: Base-Base interactions energy: -4.937 where: short stacking energy: -4.937 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -316.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.583045 (E_RNA) where: Base-Base interactions energy: -4.937 where: short stacking energy: -4.937 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -316.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.583045 (E_RNA) where: Base-Base interactions energy: -4.937 where: short stacking energy: -4.937 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -316.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.583045 (E_RNA) where: Base-Base interactions energy: -4.937 where: short stacking energy: -4.937 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -424.737920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.737920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.737920 (E_RNA) where: Base-Base interactions energy: -175.932 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.379 local terms energy: -248.426651 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -40.263 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -403.772232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.772232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.772232 (E_RNA) where: Base-Base interactions energy: -173.416 where: short stacking energy: -171.069 Base-Backbone interact. energy: 0.300 local terms energy: -230.656786 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -48.375 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -383.271567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.271567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.271567 (E_RNA) where: Base-Base interactions energy: -147.973 where: short stacking energy: -134.000 Base-Backbone interact. energy: -0.070 local terms energy: -235.228396 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -39.041 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -323.754199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.754199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.754199 (E_RNA) where: Base-Base interactions energy: -137.611 where: short stacking energy: -128.385 Base-Backbone interact. energy: -0.181 local terms energy: -185.962328 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -22.290 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -317.056223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.056223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.056223 (E_RNA) where: Base-Base interactions energy: -15.488 where: short stacking energy: -15.488 Base-Backbone interact. energy: -0.000 local terms energy: -301.567857 where: bonds (distance) C4'-P energy: -74.754 bonds (distance) P-C4' energy: -66.476 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -65.447 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -318.989945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.989945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.989945 (E_RNA) where: Base-Base interactions energy: -32.877 where: short stacking energy: -32.877 Base-Backbone interact. energy: -0.000 local terms energy: -286.112646 where: bonds (distance) C4'-P energy: -66.305 bonds (distance) P-C4' energy: -63.903 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -63.480 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -316.472299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.472299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.472299 (E_RNA) where: Base-Base interactions energy: -13.565 where: short stacking energy: -13.565 Base-Backbone interact. energy: -0.000 local terms energy: -302.907366 where: bonds (distance) C4'-P energy: -73.471 bonds (distance) P-C4' energy: -69.265 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -65.582 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.000 (S_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: -321.289968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.289968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.289968 (E_RNA) where: Base-Base interactions energy: -145.904 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.788 local terms energy: -174.598193 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -0.670 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -317.139474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.139474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.139474 (E_RNA) where: Base-Base interactions energy: -15.375 where: short stacking energy: -15.375 Base-Backbone interact. energy: -0.000 local terms energy: -301.764616 where: bonds (distance) C4'-P energy: -72.502 bonds (distance) P-C4' energy: -69.691 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -65.688 tors. eta vs tors. theta energy: -36.075 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -316.489784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.489784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.489784 (E_RNA) where: Base-Base interactions energy: -13.864 where: short stacking energy: -13.864 Base-Backbone interact. energy: -0.000 local terms energy: -302.625591 where: bonds (distance) C4'-P energy: -74.452 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -65.343 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -443.969186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.969186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.969186 (E_RNA) where: Base-Base interactions energy: -201.956 where: short stacking energy: -186.460 Base-Backbone interact. energy: -0.531 local terms energy: -241.481715 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -46.307 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -468.474316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.474316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.474316 (E_RNA) where: Base-Base interactions energy: -241.187 where: short stacking energy: -164.982 Base-Backbone interact. energy: 2.563 local terms energy: -229.850692 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -34.265 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -397.715608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.715608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.715608 (E_RNA) where: Base-Base interactions energy: -201.575 where: short stacking energy: -147.451 Base-Backbone interact. energy: -1.879 local terms energy: -194.261578 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -24.036 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -462.831218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.831218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.831218 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.924 local terms energy: -209.577151 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -36.219 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -399.840939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.840939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.840939 (E_RNA) where: Base-Base interactions energy: -198.863 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.784 local terms energy: -200.194160 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -26.746 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -366.388734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.388734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.388734 (E_RNA) where: Base-Base interactions energy: -184.525 where: short stacking energy: -114.528 Base-Backbone interact. energy: 0.817 local terms energy: -182.680276 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -16.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -266.848695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.848695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.848695 (E_RNA) where: Base-Base interactions energy: -91.167 where: short stacking energy: -90.398 Base-Backbone interact. energy: -0.932 local terms energy: -174.749983 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -325.904205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.904205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.904205 (E_RNA) where: Base-Base interactions energy: -161.662 where: short stacking energy: -94.417 Base-Backbone interact. energy: -0.780 local terms energy: -163.462325 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -10.809 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -216.875268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.875268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.875268 (E_RNA) where: Base-Base interactions energy: -77.605 where: short stacking energy: -54.401 Base-Backbone interact. energy: -1.394 local terms energy: -137.875892 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: 5.456 Dist. restrs. and SS energy: 0.000 (S_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: -240.317985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.317985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.317985 (E_RNA) where: Base-Base interactions energy: -89.997 where: short stacking energy: -57.087 Base-Backbone interact. energy: 0.159 local terms energy: -150.479681 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: 3.435 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -505.124589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.124589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.124589 (E_RNA) where: Base-Base interactions energy: -271.477 where: short stacking energy: -194.384 Base-Backbone interact. energy: -0.146 local terms energy: -233.502184 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -50.292 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -497.700902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.700902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.700902 (E_RNA) where: Base-Base interactions energy: -268.785 where: short stacking energy: -176.270 Base-Backbone interact. energy: -1.343 local terms energy: -227.572906 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -39.984 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: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -549.829336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.829336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.829336 (E_RNA) where: Base-Base interactions energy: -330.179 where: short stacking energy: -157.029 Base-Backbone interact. energy: 0.346 local terms energy: -219.996148 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -35.462 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -398.145143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.145143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.145143 (E_RNA) where: Base-Base interactions energy: -207.875 where: short stacking energy: -140.197 Base-Backbone interact. energy: -1.144 local terms energy: -189.126242 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -25.152 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: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -417.084631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.084631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.084631 (E_RNA) where: Base-Base interactions energy: -228.348 where: short stacking energy: -141.123 Base-Backbone interact. energy: -1.497 local terms energy: -187.239820 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -36.749 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -351.578791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.578791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.578791 (E_RNA) where: Base-Base interactions energy: -178.935 where: short stacking energy: -111.626 Base-Backbone interact. energy: -1.141 local terms energy: -171.503296 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -324.087872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.087872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.087872 (E_RNA) where: Base-Base interactions energy: -138.828 where: short stacking energy: -102.100 Base-Backbone interact. energy: -1.898 local terms energy: -183.361473 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -17.224 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -281.098834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.098834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.098834 (E_RNA) where: Base-Base interactions energy: -129.485 where: short stacking energy: -79.208 Base-Backbone interact. energy: -1.437 local terms energy: -150.176903 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: 3.746 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -224.080301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.080301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.080301 (E_RNA) where: Base-Base interactions energy: -70.729 where: short stacking energy: -67.666 Base-Backbone interact. energy: -0.610 local terms energy: -152.741342 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: 2.265 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -253.623317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.623317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.623317 (E_RNA) where: Base-Base interactions energy: -106.047 where: short stacking energy: -75.077 Base-Backbone interact. energy: -0.989 local terms energy: -146.587325 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: 2.006 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -528.401275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.401275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.401275 (E_RNA) where: Base-Base interactions energy: -276.574 where: short stacking energy: -183.032 Base-Backbone interact. energy: -1.543 local terms energy: -250.284560 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -46.866 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -604.123238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.123238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.123238 (E_RNA) where: Base-Base interactions energy: -370.417 where: short stacking energy: -188.381 Base-Backbone interact. energy: 0.943 local terms energy: -234.649974 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -41.943 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -510.253985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.253985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.253985 (E_RNA) where: Base-Base interactions energy: -281.097 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.658 local terms energy: -228.499247 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -42.186 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: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -430.499536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.499536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.499536 (E_RNA) where: Base-Base interactions energy: -218.579 where: short stacking energy: -120.583 Base-Backbone interact. energy: -1.264 local terms energy: -210.656450 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.000 (S_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: 5 Temperature: 1.100000 Total energy: -425.781477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.781477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.781477 (E_RNA) where: Base-Base interactions energy: -238.830 where: short stacking energy: -136.567 Base-Backbone interact. energy: 1.476 local terms energy: -188.427643 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -35.963 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: 5 Temperature: 1.150000 Total energy: -367.021381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.021381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.021381 (E_RNA) where: Base-Base interactions energy: -197.330 where: short stacking energy: -120.507 Base-Backbone interact. energy: -0.191 local terms energy: -169.500609 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -19.386 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: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -345.494532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.494532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.494532 (E_RNA) where: Base-Base interactions energy: -167.069 where: short stacking energy: -98.264 Base-Backbone interact. energy: -1.672 local terms energy: -176.753748 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -361.151571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.151571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.151571 (E_RNA) where: Base-Base interactions energy: -196.985 where: short stacking energy: -82.867 Base-Backbone interact. energy: 1.838 local terms energy: -166.004789 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -6.421 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -330.322266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.322266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.322266 (E_RNA) where: Base-Base interactions energy: -158.768 where: short stacking energy: -92.051 Base-Backbone interact. energy: -0.367 local terms energy: -171.187687 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -8.213 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -234.974840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.974840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.974840 (E_RNA) where: Base-Base interactions energy: -114.931 where: short stacking energy: -63.168 Base-Backbone interact. energy: 2.204 local terms energy: -122.247791 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: 12.408 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: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -699.488475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.488475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.488475 (E_RNA) where: Base-Base interactions energy: -460.643 where: short stacking energy: -208.163 Base-Backbone interact. energy: -2.499 local terms energy: -236.346915 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -516.182393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.182393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.182393 (E_RNA) where: Base-Base interactions energy: -272.622 where: short stacking energy: -164.214 Base-Backbone interact. energy: -1.142 local terms energy: -242.418097 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -46.211 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: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -516.903908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.903908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.903908 (E_RNA) where: Base-Base interactions energy: -295.566 where: short stacking energy: -166.641 Base-Backbone interact. energy: -2.255 local terms energy: -219.083037 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -37.142 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -390.730704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.730704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.730704 (E_RNA) where: Base-Base interactions energy: -190.712 where: short stacking energy: -135.086 Base-Backbone interact. energy: -1.802 local terms energy: -198.216694 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -27.476 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: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -406.844623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.844623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.844623 (E_RNA) where: Base-Base interactions energy: -233.274 where: short stacking energy: -109.999 Base-Backbone interact. energy: -2.448 local terms energy: -171.122523 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -6.265 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -412.890942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.890942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.890942 (E_RNA) where: Base-Base interactions energy: -202.060 where: short stacking energy: -127.451 Base-Backbone interact. energy: 0.162 local terms energy: -210.993621 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -21.290 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -363.820991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.820991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.820991 (E_RNA) where: Base-Base interactions energy: -173.835 where: short stacking energy: -87.954 Base-Backbone interact. energy: -2.332 local terms energy: -187.653734 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -320.386155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.386155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.386155 (E_RNA) where: Base-Base interactions energy: -143.390 where: short stacking energy: -101.268 Base-Backbone interact. energy: -1.071 local terms energy: -175.924831 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -17.892 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -322.160983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.160983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.160983 (E_RNA) where: Base-Base interactions energy: -150.251 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.680 local terms energy: -171.229730 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -16.013 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -228.495139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.495139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.495139 (E_RNA) where: Base-Base interactions energy: -76.975 where: short stacking energy: -52.186 Base-Backbone interact. energy: -2.797 local terms energy: -148.722679 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: 7.120 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -700.640147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.640147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.640147 (E_RNA) where: Base-Base interactions energy: -453.697 where: short stacking energy: -220.547 Base-Backbone interact. energy: -2.327 local terms energy: -244.616544 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -505.036006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.036006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.036006 (E_RNA) where: Base-Base interactions energy: -280.905 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.458 local terms energy: -223.673692 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -36.432 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: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -513.664112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.664112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.664112 (E_RNA) where: Base-Base interactions energy: -290.664 where: short stacking energy: -177.229 Base-Backbone interact. energy: -0.422 local terms energy: -222.577495 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -55.443 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -500.461443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.461443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.461443 (E_RNA) where: Base-Base interactions energy: -294.001 where: short stacking energy: -149.130 Base-Backbone interact. energy: -1.665 local terms energy: -204.794477 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -28.667 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -371.144115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.144115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.144115 (E_RNA) where: Base-Base interactions energy: -165.849 where: short stacking energy: -123.101 Base-Backbone interact. energy: -1.054 local terms energy: -204.240768 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.581850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.581850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.581850 (E_RNA) where: Base-Base interactions energy: -277.191 where: short stacking energy: -130.543 Base-Backbone interact. energy: 0.417 local terms energy: -187.808345 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -26.978 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: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -381.403169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.403169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.403169 (E_RNA) where: Base-Base interactions energy: -223.212 where: short stacking energy: -124.942 Base-Backbone interact. energy: -1.730 local terms energy: -156.460560 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_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: -331.173437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.173437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.173437 (E_RNA) where: Base-Base interactions energy: -153.504 where: short stacking energy: -100.094 Base-Backbone interact. energy: 2.671 local terms energy: -180.340749 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -22.325 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -320.354541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.354541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.354541 (E_RNA) where: Base-Base interactions energy: -162.215 where: short stacking energy: -99.029 Base-Backbone interact. energy: 3.317 local terms energy: -161.456910 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -12.289 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: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -215.882574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.882574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.882574 (E_RNA) where: Base-Base interactions energy: -75.755 where: short stacking energy: -60.959 Base-Backbone interact. energy: 1.102 local terms energy: -141.229119 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: 5.384 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -713.197889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.197889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.197889 (E_RNA) where: Base-Base interactions energy: -463.884 where: short stacking energy: -210.086 Base-Backbone interact. energy: -2.755 local terms energy: -246.558316 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -54.636 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -509.044302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.044302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.044302 (E_RNA) where: Base-Base interactions energy: -297.746 where: short stacking energy: -175.604 Base-Backbone interact. energy: -0.955 local terms energy: -210.343138 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -26.630 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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -582.789962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.789962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.789962 (E_RNA) where: Base-Base interactions energy: -364.979 where: short stacking energy: -151.914 Base-Backbone interact. energy: -2.861 local terms energy: -214.949227 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -31.122 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: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -484.907003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.907003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.907003 (E_RNA) where: Base-Base interactions energy: -279.832 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.794 local terms energy: -204.280912 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -56.349 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -34.529 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: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -464.551155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.551155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.551155 (E_RNA) where: Base-Base interactions energy: -269.352 where: short stacking energy: -132.339 Base-Backbone interact. energy: -1.046 local terms energy: -194.153339 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -385.397814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.397814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.397814 (E_RNA) where: Base-Base interactions energy: -204.035 where: short stacking energy: -112.723 Base-Backbone interact. energy: -2.430 local terms energy: -178.932954 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -31.610 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: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -367.428770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.428770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.428770 (E_RNA) where: Base-Base interactions energy: -182.597 where: short stacking energy: -107.882 Base-Backbone interact. energy: -1.718 local terms energy: -183.113912 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -26.380 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: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -333.685187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.685187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.685187 (E_RNA) where: Base-Base interactions energy: -186.156 where: short stacking energy: -97.667 Base-Backbone interact. energy: -1.643 local terms energy: -145.885846 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: 0.965 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -327.028653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.028653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.028653 (E_RNA) where: Base-Base interactions energy: -179.233 where: short stacking energy: -99.763 Base-Backbone interact. energy: 0.528 local terms energy: -148.323577 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -8.877 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -201.777134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.777134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.777134 (E_RNA) where: Base-Base interactions energy: -69.424 where: short stacking energy: -59.795 Base-Backbone interact. energy: -1.363 local terms energy: -130.990776 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: 3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -723.826989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.826989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.826989 (E_RNA) where: Base-Base interactions energy: -471.183 where: short stacking energy: -203.810 Base-Backbone interact. energy: -4.637 local terms energy: -248.006739 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -600.126011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.126011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.126011 (E_RNA) where: Base-Base interactions energy: -380.162 where: short stacking energy: -166.304 Base-Backbone interact. energy: -2.033 local terms energy: -217.931063 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -34.587 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -494.815723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.815723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.815723 (E_RNA) where: Base-Base interactions energy: -275.812 where: short stacking energy: -164.960 Base-Backbone interact. energy: 0.979 local terms energy: -219.982466 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -34.022 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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -501.538030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.538030 (E_RNA) where: Base-Base interactions energy: -296.896 where: short stacking energy: -148.171 Base-Backbone interact. energy: -2.645 local terms energy: -201.997724 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -27.178 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -468.847959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.847959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.847959 (E_RNA) where: Base-Base interactions energy: -272.143 where: short stacking energy: -157.057 Base-Backbone interact. energy: 1.423 local terms energy: -198.127611 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -404.215480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.215480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.215480 (E_RNA) where: Base-Base interactions energy: -217.081 where: short stacking energy: -121.646 Base-Backbone interact. energy: -1.008 local terms energy: -186.126677 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -334.675473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.675473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.675473 (E_RNA) where: Base-Base interactions energy: -162.737 where: short stacking energy: -110.362 Base-Backbone interact. energy: -0.199 local terms energy: -171.739034 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -6.848 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: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -366.215089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.215089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.215089 (E_RNA) where: Base-Base interactions energy: -211.198 where: short stacking energy: -100.801 Base-Backbone interact. energy: 4.991 local terms energy: -160.007873 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -5.594 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: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -342.172920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.172920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.172920 (E_RNA) where: Base-Base interactions energy: -176.117 where: short stacking energy: -90.612 Base-Backbone interact. energy: -1.527 local terms energy: -164.529269 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -15.637 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: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -219.329534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.329534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.329534 (E_RNA) where: Base-Base interactions energy: -64.214 where: short stacking energy: -54.812 Base-Backbone interact. energy: -2.368 local terms energy: -152.747734 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -3.750 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: 10 Temperature: 0.900000 Total energy: -708.192842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.192842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.192842 (E_RNA) where: Base-Base interactions energy: -447.677 where: short stacking energy: -230.743 Base-Backbone interact. energy: -3.544 local terms energy: -256.972092 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -61.390 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: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -603.090074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.090074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090074 (E_RNA) where: Base-Base interactions energy: -365.400 where: short stacking energy: -181.604 Base-Backbone interact. energy: -1.659 local terms energy: -236.031316 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -42.985 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: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -578.605427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.605427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.605427 (E_RNA) where: Base-Base interactions energy: -370.947 where: short stacking energy: -163.484 Base-Backbone interact. energy: -1.119 local terms energy: -206.539635 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -452.367473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.367473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.367473 (E_RNA) where: Base-Base interactions energy: -235.009 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.737 local terms energy: -216.621455 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -34.462 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: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -455.498948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.498948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.498948 (E_RNA) where: Base-Base interactions energy: -237.970 where: short stacking energy: -154.524 Base-Backbone interact. energy: -1.470 local terms energy: -216.059642 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -38.961 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: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -422.043242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.043242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.043242 (E_RNA) where: Base-Base interactions energy: -228.097 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.794 local terms energy: -193.152825 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.000 (S_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: 10 Temperature: 1.200000 Total energy: -337.274095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.274095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.274095 (E_RNA) where: Base-Base interactions energy: -175.805 where: short stacking energy: -120.280 Base-Backbone interact. energy: -1.166 local terms energy: -160.303740 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -12.354 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: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -367.856230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.856230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.856230 (E_RNA) where: Base-Base interactions energy: -200.562 where: short stacking energy: -126.174 Base-Backbone interact. energy: -0.353 local terms energy: -166.940582 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -23.956 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -414.335176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.335176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.335176 (E_RNA) where: Base-Base interactions energy: -251.443 where: short stacking energy: -111.132 Base-Backbone interact. energy: 0.937 local terms energy: -163.829137 where: bonds (distance) C4'-P energy: -56.896 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -3.587 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -212.738497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.738497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.738497 (E_RNA) where: Base-Base interactions energy: -78.375 where: short stacking energy: -74.193 Base-Backbone interact. energy: -1.698 local terms energy: -132.665744 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: 2.514 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -704.308030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.308030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.308030 (E_RNA) where: Base-Base interactions energy: -458.831 where: short stacking energy: -216.833 Base-Backbone interact. energy: -2.087 local terms energy: -243.390359 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -55.716 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -672.501543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.501543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.501543 (E_RNA) where: Base-Base interactions energy: -449.757 where: short stacking energy: -195.926 Base-Backbone interact. energy: -2.562 local terms energy: -220.182806 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -41.909 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -582.608699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608699 (E_RNA) where: Base-Base interactions energy: -357.508 where: short stacking energy: -177.682 Base-Backbone interact. energy: -0.192 local terms energy: -224.908889 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -418.829574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.829574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.829574 (E_RNA) where: Base-Base interactions energy: -215.848 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.642 local terms energy: -202.339390 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -346.226629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.226629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.226629 (E_RNA) where: Base-Base interactions energy: -152.018 where: short stacking energy: -125.130 Base-Backbone interact. energy: -0.362 local terms energy: -193.846485 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -26.006 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -424.518200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.518200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.518200 (E_RNA) where: Base-Base interactions energy: -233.737 where: short stacking energy: -144.147 Base-Backbone interact. energy: 1.583 local terms energy: -192.363824 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -33.443 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -344.900934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.900934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.900934 (E_RNA) where: Base-Base interactions energy: -174.713 where: short stacking energy: -100.997 Base-Backbone interact. energy: -0.059 local terms energy: -170.128760 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -443.284073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.284073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.284073 (E_RNA) where: Base-Base interactions energy: -251.081 where: short stacking energy: -123.627 Base-Backbone interact. energy: -2.729 local terms energy: -189.474212 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -23.042 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: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -346.657763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.657763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.657763 (E_RNA) where: Base-Base interactions energy: -176.964 where: short stacking energy: -91.230 Base-Backbone interact. energy: 2.709 local terms energy: -172.403155 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -16.067 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -229.123282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.123282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.123282 (E_RNA) where: Base-Base interactions energy: -88.320 where: short stacking energy: -81.775 Base-Backbone interact. energy: 0.464 local terms energy: -141.266637 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -702.082563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.082563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.082563 (E_RNA) where: Base-Base interactions energy: -470.459 where: short stacking energy: -216.029 Base-Backbone interact. energy: 3.405 local terms energy: -235.028445 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -52.686 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: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -682.644552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.644552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.644552 (E_RNA) where: Base-Base interactions energy: -441.055 where: short stacking energy: -195.748 Base-Backbone interact. energy: 0.009 local terms energy: -241.598538 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -61.654 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -48.290 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: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -582.639633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.639633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.639633 (E_RNA) where: Base-Base interactions energy: -361.538 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.062 local terms energy: -221.040084 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -58.325 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -459.517424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.517424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.517424 (E_RNA) where: Base-Base interactions energy: -243.653 where: short stacking energy: -151.232 Base-Backbone interact. energy: -1.646 local terms energy: -214.218150 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -470.503980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.503980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.503980 (E_RNA) where: Base-Base interactions energy: -271.957 where: short stacking energy: -120.283 Base-Backbone interact. energy: 1.011 local terms energy: -199.558162 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -25.984 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: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -370.080682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.080682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.080682 (E_RNA) where: Base-Base interactions energy: -184.974 where: short stacking energy: -96.968 Base-Backbone interact. energy: 4.894 local terms energy: -190.000885 where: bonds (distance) C4'-P energy: -56.570 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -9.324 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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -437.746515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.746515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.746515 (E_RNA) where: Base-Base interactions energy: -258.768 where: short stacking energy: -135.857 Base-Backbone interact. energy: -1.436 local terms energy: -177.542600 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -20.613 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: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -299.396160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.396160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.396160 (E_RNA) where: Base-Base interactions energy: -160.455 where: short stacking energy: -87.652 Base-Backbone interact. energy: -0.901 local terms energy: -138.040767 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -314.227294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.227294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.227294 (E_RNA) where: Base-Base interactions energy: -161.994 where: short stacking energy: -88.842 Base-Backbone interact. energy: -0.556 local terms energy: -151.677320 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -6.729 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: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -228.335345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.335345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.335345 (E_RNA) where: Base-Base interactions energy: -84.831 where: short stacking energy: -59.717 Base-Backbone interact. energy: -0.751 local terms energy: -142.753354 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: 4.653 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: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -695.864059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.864059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.864059 (E_RNA) where: Base-Base interactions energy: -464.303 where: short stacking energy: -198.786 Base-Backbone interact. energy: -1.491 local terms energy: -230.070403 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -45.299 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -697.748023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.748023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.748023 (E_RNA) where: Base-Base interactions energy: -452.097 where: short stacking energy: -175.007 Base-Backbone interact. energy: -2.191 local terms energy: -243.460298 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -630.910676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.910676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.910676 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -171.310 Base-Backbone interact. energy: -1.139 local terms energy: -200.332828 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -38.411 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: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -569.918539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.918539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.918539 (E_RNA) where: Base-Base interactions energy: -358.258 where: short stacking energy: -182.563 Base-Backbone interact. energy: 0.481 local terms energy: -212.141581 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -398.864669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.864669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.864669 (E_RNA) where: Base-Base interactions energy: -205.733 where: short stacking energy: -132.460 Base-Backbone interact. energy: -0.852 local terms energy: -192.279461 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -31.823 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: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -398.631266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.631266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.631266 (E_RNA) where: Base-Base interactions energy: -187.189 where: short stacking energy: -132.868 Base-Backbone interact. energy: -0.012 local terms energy: -211.430993 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -26.493 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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -412.858034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.858034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.858034 (E_RNA) where: Base-Base interactions energy: -241.693 where: short stacking energy: -131.250 Base-Backbone interact. energy: -1.303 local terms energy: -169.862093 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -276.976126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.976126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.976126 (E_RNA) where: Base-Base interactions energy: -121.692 where: short stacking energy: -72.276 Base-Backbone interact. energy: -1.651 local terms energy: -153.632916 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: 6.093 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: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -223.646244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.646244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.646244 (E_RNA) where: Base-Base interactions energy: -90.000 where: short stacking energy: -57.886 Base-Backbone interact. energy: -0.135 local terms energy: -133.511380 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: 15.547 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -223.593058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.593058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.593058 (E_RNA) where: Base-Base interactions energy: -74.052 where: short stacking energy: -68.196 Base-Backbone interact. energy: 3.457 local terms energy: -152.998138 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: 6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -692.457008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.457008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.457008 (E_RNA) where: Base-Base interactions energy: -460.350 where: short stacking energy: -196.663 Base-Backbone interact. energy: -0.627 local terms energy: -231.480101 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -710.807188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.807188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.807188 (E_RNA) where: Base-Base interactions energy: -492.086 where: short stacking energy: -203.463 Base-Backbone interact. energy: -0.207 local terms energy: -218.514600 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -50.207 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: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -649.578002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.578002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.578002 (E_RNA) where: Base-Base interactions energy: -423.602 where: short stacking energy: -165.369 Base-Backbone interact. energy: -1.889 local terms energy: -224.087625 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -603.165608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.165608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.165608 (E_RNA) where: Base-Base interactions energy: -393.677 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.754 local terms energy: -208.734955 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -40.851 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: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -387.113585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.113585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.113585 (E_RNA) where: Base-Base interactions energy: -189.571 where: short stacking energy: -138.172 Base-Backbone interact. energy: -0.962 local terms energy: -196.581374 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.000 (S_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: 14 Temperature: 1.150000 Total energy: -374.693080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.693080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.693080 (E_RNA) where: Base-Base interactions energy: -209.071 where: short stacking energy: -109.492 Base-Backbone interact. energy: 0.227 local terms energy: -165.849003 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -16.177 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: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -377.176562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.176562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.176562 (E_RNA) where: Base-Base interactions energy: -206.215 where: short stacking energy: -83.425 Base-Backbone interact. energy: 0.050 local terms energy: -171.011519 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -19.354 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -303.967976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.967976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.967976 (E_RNA) where: Base-Base interactions energy: -161.354 where: short stacking energy: -96.720 Base-Backbone interact. energy: -1.246 local terms energy: -141.368791 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: 4.253 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: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -231.348217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.348217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.348217 (E_RNA) where: Base-Base interactions energy: -82.786 where: short stacking energy: -68.694 Base-Backbone interact. energy: -1.250 local terms energy: -147.312999 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: 8.782 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -214.747841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.747841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.747841 (E_RNA) where: Base-Base interactions energy: -76.564 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.937 local terms energy: -137.246766 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -755.082034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.082034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.082034 (E_RNA) where: Base-Base interactions energy: -514.466 where: short stacking energy: -217.539 Base-Backbone interact. energy: -2.530 local terms energy: -238.086732 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -704.687686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.687686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.687686 (E_RNA) where: Base-Base interactions energy: -462.667 where: short stacking energy: -185.836 Base-Backbone interact. energy: -1.281 local terms energy: -240.739011 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -46.526 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -652.760622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.760622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.760622 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -180.927 Base-Backbone interact. energy: 0.071 local terms energy: -230.147987 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -42.725 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: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -619.990790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.990790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.990790 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -176.406 Base-Backbone interact. energy: -0.017 local terms energy: -218.074597 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -357.250637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.250637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.250637 (E_RNA) where: Base-Base interactions energy: -177.405 where: short stacking energy: -100.744 Base-Backbone interact. energy: 0.491 local terms energy: -180.336074 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -9.380 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: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -355.774530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.774530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.774530 (E_RNA) where: Base-Base interactions energy: -172.491 where: short stacking energy: -104.311 Base-Backbone interact. energy: -1.845 local terms energy: -181.438567 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -17.971 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: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -349.158080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.158080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.158080 (E_RNA) where: Base-Base interactions energy: -173.793 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.392 local terms energy: -174.972569 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -30.492 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: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -320.067613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.067613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.067613 (E_RNA) where: Base-Base interactions energy: -141.331 where: short stacking energy: -85.180 Base-Backbone interact. energy: -0.650 local terms energy: -178.086864 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -238.998502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.998502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.998502 (E_RNA) where: Base-Base interactions energy: -88.981 where: short stacking energy: -65.662 Base-Backbone interact. energy: -1.201 local terms energy: -148.817263 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: 2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -248.679335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.679335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.679335 (E_RNA) where: Base-Base interactions energy: -105.074 where: short stacking energy: -77.488 Base-Backbone interact. energy: -1.271 local terms energy: -142.334882 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: 2.608 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: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -761.646749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.646749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.646749 (E_RNA) where: Base-Base interactions energy: -516.868 where: short stacking energy: -199.140 Base-Backbone interact. energy: -0.860 local terms energy: -243.918511 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -50.647 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: 16 Temperature: 0.950000 Total energy: -717.769678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.769678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.769678 (E_RNA) where: Base-Base interactions energy: -479.993 where: short stacking energy: -216.102 Base-Backbone interact. energy: -3.401 local terms energy: -234.375817 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -48.831 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: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -679.812092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.812092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.812092 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -204.025 Base-Backbone interact. energy: -1.134 local terms energy: -241.497454 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -60.070 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: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -623.172598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.172598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.172598 (E_RNA) where: Base-Base interactions energy: -420.774 where: short stacking energy: -178.699 Base-Backbone interact. energy: -2.256 local terms energy: -200.142487 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -33.233 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: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -399.757808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.757808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.757808 (E_RNA) where: Base-Base interactions energy: -209.390 where: short stacking energy: -145.863 Base-Backbone interact. energy: 1.062 local terms energy: -191.430181 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -29.676 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: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -400.401662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.401662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.401662 (E_RNA) where: Base-Base interactions energy: -209.064 where: short stacking energy: -110.634 Base-Backbone interact. energy: -1.376 local terms energy: -189.962066 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_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: 16 Temperature: 1.200000 Total energy: -375.501923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.501923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.501923 (E_RNA) where: Base-Base interactions energy: -213.324 where: short stacking energy: -97.257 Base-Backbone interact. energy: -0.056 local terms energy: -162.122320 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -24.580 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: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -325.901772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.901772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.901772 (E_RNA) where: Base-Base interactions energy: -152.760 where: short stacking energy: -81.508 Base-Backbone interact. energy: -0.532 local terms energy: -172.610068 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.000 (S_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: 16 Temperature: 1.300000 Total energy: -228.674102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.674102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.674102 (E_RNA) where: Base-Base interactions energy: -77.549 where: short stacking energy: -64.458 Base-Backbone interact. energy: -1.114 local terms energy: -150.010392 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -215.131240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.131240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.131240 (E_RNA) where: Base-Base interactions energy: -76.189 where: short stacking energy: -70.463 Base-Backbone interact. energy: 3.812 local terms energy: -142.754308 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -0.114 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: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -762.681337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.681337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.681337 (E_RNA) where: Base-Base interactions energy: -514.637 where: short stacking energy: -207.061 Base-Backbone interact. energy: -1.315 local terms energy: -246.730026 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -50.574 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -722.389115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.389115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.389115 (E_RNA) where: Base-Base interactions energy: -489.414 where: short stacking energy: -205.714 Base-Backbone interact. energy: -0.937 local terms energy: -232.038462 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -675.897348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.897348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.897348 (E_RNA) where: Base-Base interactions energy: -440.236 where: short stacking energy: -181.519 Base-Backbone interact. energy: -0.378 local terms energy: -235.282762 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -52.752 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: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -632.694050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.694050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.694050 (E_RNA) where: Base-Base interactions energy: -392.822 where: short stacking energy: -170.565 Base-Backbone interact. energy: -1.974 local terms energy: -237.897672 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -46.110 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: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -435.402434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.402434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.402434 (E_RNA) where: Base-Base interactions energy: -252.980 where: short stacking energy: -109.130 Base-Backbone interact. energy: -1.221 local terms energy: -181.201373 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -374.425407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.425407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.425407 (E_RNA) where: Base-Base interactions energy: -183.066 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.518 local terms energy: -190.841261 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -26.441 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: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -382.990356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.990356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.990356 (E_RNA) where: Base-Base interactions energy: -219.995 where: short stacking energy: -113.766 Base-Backbone interact. energy: -0.626 local terms energy: -162.369541 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -5.354 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: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -384.001386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.001386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.001386 (E_RNA) where: Base-Base interactions energy: -219.788 where: short stacking energy: -113.497 Base-Backbone interact. energy: 0.230 local terms energy: -164.443490 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -9.892 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: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -237.537663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.537663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.537663 (E_RNA) where: Base-Base interactions energy: -78.123 where: short stacking energy: -68.876 Base-Backbone interact. energy: -1.781 local terms energy: -157.633097 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -245.955590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.955590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.955590 (E_RNA) where: Base-Base interactions energy: -90.131 where: short stacking energy: -60.792 Base-Backbone interact. energy: -0.110 local terms energy: -155.714854 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: 8.284 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -754.350750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.350750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.350750 (E_RNA) where: Base-Base interactions energy: -514.243 where: short stacking energy: -210.059 Base-Backbone interact. energy: -3.727 local terms energy: -236.380843 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -46.915 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: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -739.376628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.376628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.376628 (E_RNA) where: Base-Base interactions energy: -498.501 where: short stacking energy: -192.990 Base-Backbone interact. energy: -1.396 local terms energy: -239.479325 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -46.754 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -661.259999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.259999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.259999 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -178.406 Base-Backbone interact. energy: -0.485 local terms energy: -235.666102 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -45.958 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: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -677.847937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.847937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.847937 (E_RNA) where: Base-Base interactions energy: -444.361 where: short stacking energy: -194.641 Base-Backbone interact. energy: -0.470 local terms energy: -233.017189 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -56.468 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: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -544.717422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.717422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.717422 (E_RNA) where: Base-Base interactions energy: -326.154 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.429 local terms energy: -218.135233 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -45.078 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: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -433.967804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.967804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.967804 (E_RNA) where: Base-Base interactions energy: -229.727 where: short stacking energy: -118.141 Base-Backbone interact. energy: -0.803 local terms energy: -203.437922 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -23.404 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: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -379.408063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.408063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.408063 (E_RNA) where: Base-Base interactions energy: -189.357 where: short stacking energy: -108.318 Base-Backbone interact. energy: -0.879 local terms energy: -189.171953 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -27.631 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: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -368.545185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.545185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.545185 (E_RNA) where: Base-Base interactions energy: -210.644 where: short stacking energy: -106.075 Base-Backbone interact. energy: 3.050 local terms energy: -160.951190 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -4.634 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -246.910645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.910645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.910645 (E_RNA) where: Base-Base interactions energy: -83.790 where: short stacking energy: -55.505 Base-Backbone interact. energy: -3.415 local terms energy: -159.705587 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -1.458 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -229.160447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.160447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.160447 (E_RNA) where: Base-Base interactions energy: -84.997 where: short stacking energy: -60.603 Base-Backbone interact. energy: 3.242 local terms energy: -147.405247 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: 3.823 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: 19 Temperature: 0.900000 Total energy: -746.309854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.309854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.309854 (E_RNA) where: Base-Base interactions energy: -502.287 where: short stacking energy: -206.962 Base-Backbone interact. energy: -0.684 local terms energy: -243.338510 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -48.263 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: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -749.502569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.502569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.502569 (E_RNA) where: Base-Base interactions energy: -504.834 where: short stacking energy: -206.480 Base-Backbone interact. energy: -2.249 local terms energy: -242.419953 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.000 (S_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: 19 Temperature: 1.000000 Total energy: -626.745216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.745216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.745216 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -181.480 Base-Backbone interact. energy: 0.694 local terms energy: -213.323626 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -36.446 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: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -674.640868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.640868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.640868 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -203.468 Base-Backbone interact. energy: -1.079 local terms energy: -240.157235 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -64.027 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: 19 Temperature: 1.100000 Total energy: -472.582402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.582402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.582402 (E_RNA) where: Base-Base interactions energy: -277.217 where: short stacking energy: -140.521 Base-Backbone interact. energy: -2.297 local terms energy: -193.067978 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.154 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: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -388.919439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.919439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.919439 (E_RNA) where: Base-Base interactions energy: -216.520 where: short stacking energy: -108.969 Base-Backbone interact. energy: 4.425 local terms energy: -176.824364 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.000 (S_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: -447.197537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.197537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.197537 (E_RNA) where: Base-Base interactions energy: -225.108 where: short stacking energy: -128.512 Base-Backbone interact. energy: 0.818 local terms energy: -222.907580 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -386.413549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.413549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.413549 (E_RNA) where: Base-Base interactions energy: -229.066 where: short stacking energy: -124.162 Base-Backbone interact. energy: -1.374 local terms energy: -155.973407 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -18.296 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -245.199835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.199835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.199835 (E_RNA) where: Base-Base interactions energy: -96.580 where: short stacking energy: -50.092 Base-Backbone interact. energy: -0.612 local terms energy: -148.007459 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: 8.532 Dist. restrs. and SS energy: 0.000 (S_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: 19 Temperature: 1.350000 Total energy: -219.786636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.786636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.786636 (E_RNA) where: Base-Base interactions energy: -99.480 where: short stacking energy: -71.561 Base-Backbone interact. energy: 6.226 local terms energy: -126.533103 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: 6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -782.466814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.466814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.466814 (E_RNA) where: Base-Base interactions energy: -530.024 where: short stacking energy: -211.175 Base-Backbone interact. energy: 0.407 local terms energy: -252.849931 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -727.278618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.278618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.278618 (E_RNA) where: Base-Base interactions energy: -492.841 where: short stacking energy: -198.666 Base-Backbone interact. energy: -2.664 local terms energy: -231.772869 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -711.826684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.826684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.826684 (E_RNA) where: Base-Base interactions energy: -452.205 where: short stacking energy: -224.291 Base-Backbone interact. energy: 1.537 local terms energy: -261.158467 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -69.565 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: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -604.669044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.669044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.669044 (E_RNA) where: Base-Base interactions energy: -402.250 where: short stacking energy: -189.049 Base-Backbone interact. energy: 1.819 local terms energy: -204.238144 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -43.667 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: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -500.909905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.909905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.909905 (E_RNA) where: Base-Base interactions energy: -304.121 where: short stacking energy: -158.837 Base-Backbone interact. energy: 3.712 local terms energy: -200.501273 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -27.460 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: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -428.490265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.490265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.490265 (E_RNA) where: Base-Base interactions energy: -246.303 where: short stacking energy: -116.890 Base-Backbone interact. energy: -1.478 local terms energy: -180.709665 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -25.620 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: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -401.170150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.170150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.170150 (E_RNA) where: Base-Base interactions energy: -215.272 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.574 local terms energy: -185.324300 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -20.882 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: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -317.923036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.923036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.923036 (E_RNA) where: Base-Base interactions energy: -152.668 where: short stacking energy: -95.649 Base-Backbone interact. energy: 1.371 local terms energy: -166.625938 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -255.668124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.668124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.668124 (E_RNA) where: Base-Base interactions energy: -117.546 where: short stacking energy: -62.139 Base-Backbone interact. energy: -0.260 local terms energy: -137.861261 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: 0.477 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: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -215.090140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.090140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.090140 (E_RNA) where: Base-Base interactions energy: -66.948 where: short stacking energy: -56.790 Base-Backbone interact. energy: -0.336 local terms energy: -147.805527 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -16.176 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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -760.709316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.709316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.709316 (E_RNA) where: Base-Base interactions energy: -511.166 where: short stacking energy: -192.442 Base-Backbone interact. energy: -1.261 local terms energy: -248.282237 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -44.081 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: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -776.973880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.973880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.973880 (E_RNA) where: Base-Base interactions energy: -538.002 where: short stacking energy: -225.923 Base-Backbone interact. energy: 2.132 local terms energy: -241.104013 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -698.753303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.753303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.753303 (E_RNA) where: Base-Base interactions energy: -437.086 where: short stacking energy: -211.411 Base-Backbone interact. energy: -1.095 local terms energy: -260.572374 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -62.595 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: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -630.020353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.020353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.020353 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -199.450 Base-Backbone interact. energy: -0.257 local terms energy: -221.636983 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -41.294 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: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -527.294524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.294524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.294524 (E_RNA) where: Base-Base interactions energy: -326.264 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.748 local terms energy: -200.283036 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -37.232 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: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -474.619523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.619523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.619523 (E_RNA) where: Base-Base interactions energy: -265.952 where: short stacking energy: -145.245 Base-Backbone interact. energy: -1.421 local terms energy: -207.247124 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.000 (S_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: 21 Temperature: 1.200000 Total energy: -438.866470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.866470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.866470 (E_RNA) where: Base-Base interactions energy: -248.828 where: short stacking energy: -115.813 Base-Backbone interact. energy: -1.091 local terms energy: -188.947585 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -284.988894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.988894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.988894 (E_RNA) where: Base-Base interactions energy: -142.095 where: short stacking energy: -100.317 Base-Backbone interact. energy: 1.538 local terms energy: -144.432105 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -0.741 Dist. restrs. and SS energy: 0.000 (S_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: -287.926467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.926467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.926467 (E_RNA) where: Base-Base interactions energy: -136.661 where: short stacking energy: -90.580 Base-Backbone interact. energy: 2.108 local terms energy: -153.373308 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_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: 21 Temperature: 1.350000 Total energy: -225.548858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.548858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.548858 (E_RNA) where: Base-Base interactions energy: -82.633 where: short stacking energy: -63.210 Base-Backbone interact. energy: -1.072 local terms energy: -141.844107 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: 2.880 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -770.305390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.305390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.305390 (E_RNA) where: Base-Base interactions energy: -511.358 where: short stacking energy: -236.348 Base-Backbone interact. energy: -1.641 local terms energy: -257.307183 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -43.603 tors. eta vs tors. theta energy: -63.300 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: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -733.776741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.776741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.776741 (E_RNA) where: Base-Base interactions energy: -500.152 where: short stacking energy: -182.214 Base-Backbone interact. energy: -1.685 local terms energy: -231.939750 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -35.104 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -668.730277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.730277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.730277 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -200.603 Base-Backbone interact. energy: -1.218 local terms energy: -240.268096 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -48.958 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: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -666.751340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.751340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.751340 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -198.170 Base-Backbone interact. energy: -0.839 local terms energy: -231.182587 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -50.621 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: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -522.115078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.115078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.115078 (E_RNA) where: Base-Base interactions energy: -316.566 where: short stacking energy: -161.082 Base-Backbone interact. energy: -1.514 local terms energy: -204.035139 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -28.610 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: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -473.980996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.980996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.980996 (E_RNA) where: Base-Base interactions energy: -266.328 where: short stacking energy: -134.247 Base-Backbone interact. energy: -1.642 local terms energy: -206.010862 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -30.894 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: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -461.154632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.154632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.154632 (E_RNA) where: Base-Base interactions energy: -260.310 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.532 local terms energy: -200.312141 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -34.727 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: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -288.934396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.934396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.934396 (E_RNA) where: Base-Base interactions energy: -122.563 where: short stacking energy: -72.509 Base-Backbone interact. energy: -0.598 local terms energy: -165.772711 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.000 (S_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: 22 Temperature: 1.300000 Total energy: -264.049556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.049556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.049556 (E_RNA) where: Base-Base interactions energy: -138.241 where: short stacking energy: -82.091 Base-Backbone interact. energy: 4.782 local terms energy: -130.590285 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -7.382 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: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -220.179493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.179493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.179493 (E_RNA) where: Base-Base interactions energy: -74.702 where: short stacking energy: -54.470 Base-Backbone interact. energy: -0.357 local terms energy: -145.120486 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: 9.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -804.695260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.695260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.695260 (E_RNA) where: Base-Base interactions energy: -540.738 where: short stacking energy: -240.014 Base-Backbone interact. energy: -1.022 local terms energy: -262.935823 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -65.142 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -744.301171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.301171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.301171 (E_RNA) where: Base-Base interactions energy: -486.365 where: short stacking energy: -203.924 Base-Backbone interact. energy: -2.161 local terms energy: -255.774770 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -58.138 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -692.446387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.446387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.446387 (E_RNA) where: Base-Base interactions energy: -458.608 where: short stacking energy: -189.965 Base-Backbone interact. energy: -0.933 local terms energy: -232.905332 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -50.263 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -648.253422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.253422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.253422 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -175.077 Base-Backbone interact. energy: -3.011 local terms energy: -235.325680 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -44.217 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: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -512.819271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.819271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.819271 (E_RNA) where: Base-Base interactions energy: -304.952 where: short stacking energy: -158.157 Base-Backbone interact. energy: 3.204 local terms energy: -211.070500 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -27.977 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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -530.239781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.239781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.239781 (E_RNA) where: Base-Base interactions energy: -331.575 where: short stacking energy: -161.936 Base-Backbone interact. energy: 0.174 local terms energy: -198.838570 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_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: 23 Temperature: 1.200000 Total energy: -470.163921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.163921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.163921 (E_RNA) where: Base-Base interactions energy: -267.175 where: short stacking energy: -122.358 Base-Backbone interact. energy: -1.589 local terms energy: -201.400120 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -30.093 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: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -289.322537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.322537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.322537 (E_RNA) where: Base-Base interactions energy: -123.110 where: short stacking energy: -67.650 Base-Backbone interact. energy: 1.929 local terms energy: -168.140976 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_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: 23 Temperature: 1.300000 Total energy: -291.977301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.977301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.977301 (E_RNA) where: Base-Base interactions energy: -132.458 where: short stacking energy: -81.633 Base-Backbone interact. energy: -1.489 local terms energy: -158.030210 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -7.381 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: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -233.324363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.324363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.324363 (E_RNA) where: Base-Base interactions energy: -95.744 where: short stacking energy: -67.958 Base-Backbone interact. energy: 3.266 local terms energy: -140.846635 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: 8.004 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: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -815.761746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.761746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.761746 (E_RNA) where: Base-Base interactions energy: -556.248 where: short stacking energy: -236.566 Base-Backbone interact. energy: 1.025 local terms energy: -260.537874 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -70.258 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: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -737.742419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.742419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.742419 (E_RNA) where: Base-Base interactions energy: -497.852 where: short stacking energy: -201.334 Base-Backbone interact. energy: 0.374 local terms energy: -240.264727 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -56.234 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: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -699.535503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.535503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.535503 (E_RNA) where: Base-Base interactions energy: -461.216 where: short stacking energy: -207.314 Base-Backbone interact. energy: -2.247 local terms energy: -236.072716 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -56.070 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: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -666.008795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.008795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.008795 (E_RNA) where: Base-Base interactions energy: -429.377 where: short stacking energy: -182.373 Base-Backbone interact. energy: -0.723 local terms energy: -235.908536 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -54.882 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: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -555.472072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.472072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.472072 (E_RNA) where: Base-Base interactions energy: -348.345 where: short stacking energy: -166.681 Base-Backbone interact. energy: 0.776 local terms energy: -207.903180 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -512.311817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.311817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.311817 (E_RNA) where: Base-Base interactions energy: -300.480 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.993 local terms energy: -210.839522 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -34.198 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: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -449.321345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.321345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.321345 (E_RNA) where: Base-Base interactions energy: -259.426 where: short stacking energy: -141.252 Base-Backbone interact. energy: -0.589 local terms energy: -189.305552 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -34.254 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -247.802473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.802473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.802473 (E_RNA) where: Base-Base interactions energy: -102.157 where: short stacking energy: -96.269 Base-Backbone interact. energy: -0.767 local terms energy: -144.878377 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -6.157 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: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -291.380744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.380744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.380744 (E_RNA) where: Base-Base interactions energy: -125.086 where: short stacking energy: -83.141 Base-Backbone interact. energy: -0.738 local terms energy: -165.557329 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -9.523 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -238.777020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.777020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.777020 (E_RNA) where: Base-Base interactions energy: -105.479 where: short stacking energy: -61.564 Base-Backbone interact. energy: -0.265 local terms energy: -133.032582 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: 5.044 Dist. restrs. and SS energy: 0.000 (S_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: 25 Temperature: 0.900000 Total energy: -780.574751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.574751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.574751 (E_RNA) where: Base-Base interactions energy: -538.500 where: short stacking energy: -236.908 Base-Backbone interact. energy: -1.580 local terms energy: -240.494989 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -59.174 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: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -721.721380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.721380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.721380 (E_RNA) where: Base-Base interactions energy: -476.169 where: short stacking energy: -199.004 Base-Backbone interact. energy: -2.109 local terms energy: -243.443330 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -52.515 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -704.558689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.558689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.558689 (E_RNA) where: Base-Base interactions energy: -471.971 where: short stacking energy: -190.312 Base-Backbone interact. energy: -0.653 local terms energy: -231.935080 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.000 (S_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: 25 Temperature: 1.050000 Total energy: -681.439173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.439173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.439173 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -209.015 Base-Backbone interact. energy: -1.811 local terms energy: -246.555968 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -66.053 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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -554.048999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.048999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.048999 (E_RNA) where: Base-Base interactions energy: -343.599 where: short stacking energy: -171.138 Base-Backbone interact. energy: 1.365 local terms energy: -211.815439 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -35.381 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: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -478.415029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.415029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.415029 (E_RNA) where: Base-Base interactions energy: -267.714 where: short stacking energy: -144.240 Base-Backbone interact. energy: -0.722 local terms energy: -209.979098 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -33.314 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -460.240169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.240169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.240169 (E_RNA) where: Base-Base interactions energy: -281.187 where: short stacking energy: -133.434 Base-Backbone interact. energy: 2.169 local terms energy: -181.222701 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.000 (S_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: -320.534023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.534023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.534023 (E_RNA) where: Base-Base interactions energy: -152.313 where: short stacking energy: -88.496 Base-Backbone interact. energy: -1.158 local terms energy: -167.063343 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -7.032 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: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -256.919057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.919057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.919057 (E_RNA) where: Base-Base interactions energy: -100.442 where: short stacking energy: -66.239 Base-Backbone interact. energy: 1.521 local terms energy: -157.997202 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: 3.998 Dist. restrs. and SS energy: 0.000 (S_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: 25 Temperature: 1.350000 Total energy: -217.291187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.291187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.291187 (E_RNA) where: Base-Base interactions energy: -82.507 where: short stacking energy: -59.056 Base-Backbone interact. energy: 0.913 local terms energy: -135.697708 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: 6.078 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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -787.332895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.332895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.332895 (E_RNA) where: Base-Base interactions energy: -515.291 where: short stacking energy: -214.601 Base-Backbone interact. energy: -1.438 local terms energy: -270.604049 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -63.202 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: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -742.294476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.294476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.294476 (E_RNA) where: Base-Base interactions energy: -505.643 where: short stacking energy: -208.334 Base-Backbone interact. energy: -1.747 local terms energy: -234.903987 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.000 (S_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: 26 Temperature: 1.000000 Total energy: -713.039183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.039183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.039183 (E_RNA) where: Base-Base interactions energy: -473.509 where: short stacking energy: -220.927 Base-Backbone interact. energy: 0.470 local terms energy: -240.000029 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -56.448 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: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -664.923200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.923200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.923200 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -197.529 Base-Backbone interact. energy: -1.754 local terms energy: -238.446413 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -62.261 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: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -566.040068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.040068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040068 (E_RNA) where: Base-Base interactions energy: -365.202 where: short stacking energy: -167.932 Base-Backbone interact. energy: -1.243 local terms energy: -199.594674 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -477.174370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.174370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.174370 (E_RNA) where: Base-Base interactions energy: -276.175 where: short stacking energy: -146.595 Base-Backbone interact. energy: -1.060 local terms energy: -199.940023 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -35.341 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: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -482.702256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.702256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.702256 (E_RNA) where: Base-Base interactions energy: -280.897 where: short stacking energy: -140.631 Base-Backbone interact. energy: -1.635 local terms energy: -200.171077 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -37.766 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -284.447567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.447567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.447567 (E_RNA) where: Base-Base interactions energy: -123.789 where: short stacking energy: -63.436 Base-Backbone interact. energy: -1.080 local terms energy: -159.578682 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: 1.251 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: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -245.354651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.354651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.354651 (E_RNA) where: Base-Base interactions energy: -104.545 where: short stacking energy: -97.696 Base-Backbone interact. energy: 1.849 local terms energy: -142.658608 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -4.022 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: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -214.938617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.938617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.938617 (E_RNA) where: Base-Base interactions energy: -84.217 where: short stacking energy: -70.806 Base-Backbone interact. energy: 0.867 local terms energy: -131.588268 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: 9.094 Dist. restrs. and SS energy: 0.000 (S_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: 27 Temperature: 0.900000 Total energy: -796.535213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.535213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.535213 (E_RNA) where: Base-Base interactions energy: -531.485 where: short stacking energy: -236.678 Base-Backbone interact. energy: -2.063 local terms energy: -262.986938 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -72.686 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -736.763994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.763994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.763994 (E_RNA) where: Base-Base interactions energy: -494.638 where: short stacking energy: -228.653 Base-Backbone interact. energy: 0.722 local terms energy: -242.848291 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -62.455 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: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -673.288939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.288939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.288939 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -180.730 Base-Backbone interact. energy: -2.837 local terms energy: -251.102262 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -661.557152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.557152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.557152 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -203.604 Base-Backbone interact. energy: -0.278 local terms energy: -230.941468 where: bonds (distance) C4'-P energy: -56.896 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -55.921 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: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -561.309006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.309006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.309006 (E_RNA) where: Base-Base interactions energy: -356.484 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.778 local terms energy: -204.046804 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -33.174 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: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -492.780106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.780106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.780106 (E_RNA) where: Base-Base interactions energy: -292.712 where: short stacking energy: -140.148 Base-Backbone interact. energy: -3.544 local terms energy: -196.524436 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -28.161 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: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -416.501358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.501358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.501358 (E_RNA) where: Base-Base interactions energy: -231.604 where: short stacking energy: -114.692 Base-Backbone interact. energy: -0.565 local terms energy: -184.333051 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.000 (S_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: 27 Temperature: 1.250000 Total energy: -309.470638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.470638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.470638 (E_RNA) where: Base-Base interactions energy: -150.562 where: short stacking energy: -88.106 Base-Backbone interact. energy: -0.038 local terms energy: -158.870138 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -8.220 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: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -221.904265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.904265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.904265 (E_RNA) where: Base-Base interactions energy: -87.471 where: short stacking energy: -64.984 Base-Backbone interact. energy: 0.002 local terms energy: -134.435332 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: 7.880 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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -221.250314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.250314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.250314 (E_RNA) where: Base-Base interactions energy: -92.823 where: short stacking energy: -68.208 Base-Backbone interact. energy: -1.581 local terms energy: -126.846403 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: 8.477 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: 28 Temperature: 0.900000 Total energy: -809.566337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.566337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.566337 (E_RNA) where: Base-Base interactions energy: -542.300 where: short stacking energy: -229.086 Base-Backbone interact. energy: -1.217 local terms energy: -266.049544 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -67.100 Dist. restrs. and SS energy: 0.000 (S_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: 28 Temperature: 0.950000 Total energy: -722.548124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.548124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.548124 (E_RNA) where: Base-Base interactions energy: -489.067 where: short stacking energy: -218.081 Base-Backbone interact. energy: -0.345 local terms energy: -233.136013 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -58.986 Dist. restrs. and SS energy: 0.000 (S_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: 28 Temperature: 1.000000 Total energy: -701.566694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.566694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.566694 (E_RNA) where: Base-Base interactions energy: -456.948 where: short stacking energy: -214.200 Base-Backbone interact. energy: -0.414 local terms energy: -244.205483 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -56.938 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -574.941612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.941612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.941612 (E_RNA) where: Base-Base interactions energy: -360.648 where: short stacking energy: -146.355 Base-Backbone interact. energy: -0.146 local terms energy: -214.147425 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -39.507 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -551.170154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.170154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170154 (E_RNA) where: Base-Base interactions energy: -359.781 where: short stacking energy: -160.133 Base-Backbone interact. energy: -1.508 local terms energy: -189.881042 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_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: 28 Temperature: 1.150000 Total energy: -515.332671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.332671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.332671 (E_RNA) where: Base-Base interactions energy: -323.069 where: short stacking energy: -162.126 Base-Backbone interact. energy: 1.415 local terms energy: -193.678931 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_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: 28 Temperature: 1.200000 Total energy: -422.007417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.007417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.007417 (E_RNA) where: Base-Base interactions energy: -233.373 where: short stacking energy: -108.539 Base-Backbone interact. energy: -0.147 local terms energy: -188.487412 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -18.604 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: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -349.684454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.684454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.684454 (E_RNA) where: Base-Base interactions energy: -194.251 where: short stacking energy: -98.339 Base-Backbone interact. energy: -0.637 local terms energy: -154.796563 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -4.149 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -239.850955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.850955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.850955 (E_RNA) where: Base-Base interactions energy: -87.468 where: short stacking energy: -64.621 Base-Backbone interact. energy: -0.205 local terms energy: -152.178244 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -0.673 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: 28 Temperature: 1.350000 Total energy: -226.641752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.641752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.641752 (E_RNA) where: Base-Base interactions energy: -75.140 where: short stacking energy: -65.214 Base-Backbone interact. energy: 2.581 local terms energy: -154.082437 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -4.323 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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -801.039007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.039007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.039007 (E_RNA) where: Base-Base interactions energy: -538.658 where: short stacking energy: -236.952 Base-Backbone interact. energy: -0.783 local terms energy: -261.598551 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -68.355 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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -728.345468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.345468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.345468 (E_RNA) where: Base-Base interactions energy: -499.304 where: short stacking energy: -195.863 Base-Backbone interact. energy: -0.729 local terms energy: -228.312758 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -46.935 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: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -715.485361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.485361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.485361 (E_RNA) where: Base-Base interactions energy: -483.681 where: short stacking energy: -227.643 Base-Backbone interact. energy: -1.271 local terms energy: -230.533123 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -60.322 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: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -588.874611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.874611 (E_RNA) where: Base-Base interactions energy: -360.871 where: short stacking energy: -182.119 Base-Backbone interact. energy: -0.579 local terms energy: -227.424660 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -519.850316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.850316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.850316 (E_RNA) where: Base-Base interactions energy: -320.281 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.556 local terms energy: -199.013602 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -38.844 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: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -555.224754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.224754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.224754 (E_RNA) where: Base-Base interactions energy: -345.813 where: short stacking energy: -163.796 Base-Backbone interact. energy: -1.074 local terms energy: -208.337904 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -36.681 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: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -406.198802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.198802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.198802 (E_RNA) where: Base-Base interactions energy: -228.414 where: short stacking energy: -122.990 Base-Backbone interact. energy: 1.802 local terms energy: -179.586962 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -24.160 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -351.630524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.630524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.630524 (E_RNA) where: Base-Base interactions energy: -177.389 where: short stacking energy: -103.368 Base-Backbone interact. energy: -0.295 local terms energy: -173.946352 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -16.406 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -250.628813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.628813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.628813 (E_RNA) where: Base-Base interactions energy: -105.430 where: short stacking energy: -62.928 Base-Backbone interact. energy: -0.611 local terms energy: -144.587597 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -226.625693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.625693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.625693 (E_RNA) where: Base-Base interactions energy: -76.182 where: short stacking energy: -64.588 Base-Backbone interact. energy: 0.706 local terms energy: -151.150207 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: 5.344 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: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -775.624690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.624690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.624690 (E_RNA) where: Base-Base interactions energy: -515.348 where: short stacking energy: -221.737 Base-Backbone interact. energy: 4.025 local terms energy: -264.301360 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -60.239 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -67.777 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: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -745.015161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.015161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.015161 (E_RNA) where: Base-Base interactions energy: -491.255 where: short stacking energy: -199.027 Base-Backbone interact. energy: -0.859 local terms energy: -252.900959 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -726.873855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.873855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.873855 (E_RNA) where: Base-Base interactions energy: -475.049 where: short stacking energy: -223.224 Base-Backbone interact. energy: -0.779 local terms energy: -251.045824 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -59.702 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -62.272 Dist. restrs. and SS energy: 0.000 (S_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: 30 Temperature: 1.050000 Total energy: -641.543057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.543057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.543057 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -191.076 Base-Backbone interact. energy: -1.029 local terms energy: -221.161256 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -47.766 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -651.539202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.539202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.539202 (E_RNA) where: Base-Base interactions energy: -437.720 where: short stacking energy: -189.050 Base-Backbone interact. energy: -0.928 local terms energy: -212.891107 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -53.880 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -478.074901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.074901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.074901 (E_RNA) where: Base-Base interactions energy: -288.844 where: short stacking energy: -127.595 Base-Backbone interact. energy: -2.093 local terms energy: -187.138072 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -25.681 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: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -391.832688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.832688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.832688 (E_RNA) where: Base-Base interactions energy: -222.841 where: short stacking energy: -132.864 Base-Backbone interact. energy: -0.833 local terms energy: -168.159112 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -16.706 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -318.804373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.804373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.804373 (E_RNA) where: Base-Base interactions energy: -150.065 where: short stacking energy: -99.175 Base-Backbone interact. energy: -2.003 local terms energy: -166.736376 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -9.720 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -236.302002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.302002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.302002 (E_RNA) where: Base-Base interactions energy: -84.520 where: short stacking energy: -72.526 Base-Backbone interact. energy: -1.620 local terms energy: -150.162132 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -204.955404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.955404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.955404 (E_RNA) where: Base-Base interactions energy: -69.383 where: short stacking energy: -53.991 Base-Backbone interact. energy: -0.322 local terms energy: -135.250686 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: 12.762 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: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -779.767530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.767530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.767530 (E_RNA) where: Base-Base interactions energy: -528.650 where: short stacking energy: -242.719 Base-Backbone interact. energy: -2.254 local terms energy: -248.863573 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -59.547 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: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -758.695811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.695811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.695811 (E_RNA) where: Base-Base interactions energy: -496.263 where: short stacking energy: -216.471 Base-Backbone interact. energy: 0.090 local terms energy: -262.522178 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 0.000 (S_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: 31 Temperature: 1.000000 Total energy: -712.636974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.636974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.636974 (E_RNA) where: Base-Base interactions energy: -459.651 where: short stacking energy: -207.103 Base-Backbone interact. energy: -0.816 local terms energy: -252.169807 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -66.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -717.088698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.088698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.088698 (E_RNA) where: Base-Base interactions energy: -489.045 where: short stacking energy: -224.789 Base-Backbone interact. energy: -0.547 local terms energy: -227.496807 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: 0.000 (S_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: 31 Temperature: 1.100000 Total energy: -615.709775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.709775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.709775 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -193.325 Base-Backbone interact. energy: -0.515 local terms energy: -217.463965 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -463.819755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.819755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.819755 (E_RNA) where: Base-Base interactions energy: -250.694 where: short stacking energy: -159.131 Base-Backbone interact. energy: 1.062 local terms energy: -214.187996 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -34.599 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -443.049729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.049729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.049729 (E_RNA) where: Base-Base interactions energy: -280.300 where: short stacking energy: -144.002 Base-Backbone interact. energy: -2.841 local terms energy: -159.908062 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -29.007 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -287.567331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.567331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.567331 (E_RNA) where: Base-Base interactions energy: -129.969 where: short stacking energy: -86.137 Base-Backbone interact. energy: -0.169 local terms energy: -157.428776 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -3.986 Dist. restrs. and SS energy: 0.000 (S_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: 31 Temperature: 1.300000 Total energy: -224.646870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.646870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.646870 (E_RNA) where: Base-Base interactions energy: -99.617 where: short stacking energy: -65.152 Base-Backbone interact. energy: 0.810 local terms energy: -125.839390 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: 12.903 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -234.784098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.784098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.784098 (E_RNA) where: Base-Base interactions energy: -95.792 where: short stacking energy: -74.052 Base-Backbone interact. energy: -1.858 local terms energy: -137.133758 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -3.556 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: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -772.947531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.947531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.947531 (E_RNA) where: Base-Base interactions energy: -508.423 where: short stacking energy: -234.906 Base-Backbone interact. energy: -1.058 local terms energy: -263.466263 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -66.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -783.853909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.853909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.853909 (E_RNA) where: Base-Base interactions energy: -534.011 where: short stacking energy: -232.812 Base-Backbone interact. energy: -0.861 local terms energy: -248.982021 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -66.874 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: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -750.854885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.854885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.854885 (E_RNA) where: Base-Base interactions energy: -495.820 where: short stacking energy: -216.698 Base-Backbone interact. energy: -0.208 local terms energy: -254.826907 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -53.575 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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -714.143106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.143106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.143106 (E_RNA) where: Base-Base interactions energy: -469.900 where: short stacking energy: -223.953 Base-Backbone interact. energy: -1.126 local terms energy: -243.117213 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -627.984388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.984388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.984388 (E_RNA) where: Base-Base interactions energy: -395.433 where: short stacking energy: -170.399 Base-Backbone interact. energy: -1.555 local terms energy: -230.996191 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -46.354 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: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -541.534073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.534073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534073 (E_RNA) where: Base-Base interactions energy: -334.725 where: short stacking energy: -170.138 Base-Backbone interact. energy: 0.238 local terms energy: -207.047111 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -45.406 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: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -447.517942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.517942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.517942 (E_RNA) where: Base-Base interactions energy: -274.692 where: short stacking energy: -139.108 Base-Backbone interact. energy: 0.218 local terms energy: -173.044043 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -19.543 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -309.774733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.774733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.774733 (E_RNA) where: Base-Base interactions energy: -138.305 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.613 local terms energy: -170.856872 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -9.689 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -248.117077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.117077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.117077 (E_RNA) where: Base-Base interactions energy: -99.596 where: short stacking energy: -77.034 Base-Backbone interact. energy: 2.309 local terms energy: -150.830870 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: 2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -229.456589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.456589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.456589 (E_RNA) where: Base-Base interactions energy: -78.902 where: short stacking energy: -66.758 Base-Backbone interact. energy: -0.864 local terms energy: -149.691330 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: 5.035 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: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -794.246040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.246040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.246040 (E_RNA) where: Base-Base interactions energy: -536.179 where: short stacking energy: -235.971 Base-Backbone interact. energy: -3.154 local terms energy: -254.913192 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -62.584 Dist. restrs. and SS energy: 0.000 (S_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: 33 Temperature: 0.950000 Total energy: -767.316804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.316804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.316804 (E_RNA) where: Base-Base interactions energy: -514.284 where: short stacking energy: -210.116 Base-Backbone interact. energy: -1.848 local terms energy: -251.185244 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -734.851356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.851356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.851356 (E_RNA) where: Base-Base interactions energy: -498.548 where: short stacking energy: -222.508 Base-Backbone interact. energy: -2.160 local terms energy: -234.143296 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_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: 33 Temperature: 1.050000 Total energy: -700.424287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.424287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.424287 (E_RNA) where: Base-Base interactions energy: -450.025 where: short stacking energy: -210.971 Base-Backbone interact. energy: -0.150 local terms energy: -250.249549 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -65.886 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: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -621.765586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.765586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.765586 (E_RNA) where: Base-Base interactions energy: -401.670 where: short stacking energy: -192.939 Base-Backbone interact. energy: -0.173 local terms energy: -219.922750 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -571.250449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.250449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.250449 (E_RNA) where: Base-Base interactions energy: -345.987 where: short stacking energy: -183.434 Base-Backbone interact. energy: -0.672 local terms energy: -224.591622 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -442.942757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.942757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.942757 (E_RNA) where: Base-Base interactions energy: -257.965 where: short stacking energy: -117.395 Base-Backbone interact. energy: -1.500 local terms energy: -183.477956 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -338.108000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.108000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.108000 (E_RNA) where: Base-Base interactions energy: -175.904 where: short stacking energy: -85.028 Base-Backbone interact. energy: 0.570 local terms energy: -162.773282 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -9.022 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -218.907019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.907019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.907019 (E_RNA) where: Base-Base interactions energy: -74.534 where: short stacking energy: -69.429 Base-Backbone interact. energy: -1.363 local terms energy: -143.009511 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -1.965 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -233.818089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.818089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.818089 (E_RNA) where: Base-Base interactions energy: -95.905 where: short stacking energy: -62.100 Base-Backbone interact. energy: -1.028 local terms energy: -136.885324 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: 2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -791.544262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.544262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.544262 (E_RNA) where: Base-Base interactions energy: -542.522 where: short stacking energy: -220.759 Base-Backbone interact. energy: -1.392 local terms energy: -247.630058 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -54.469 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: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -774.883412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.883412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.883412 (E_RNA) where: Base-Base interactions energy: -522.461 where: short stacking energy: -235.137 Base-Backbone interact. energy: -1.252 local terms energy: -251.170781 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -65.384 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -739.321102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.321102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.321102 (E_RNA) where: Base-Base interactions energy: -493.699 where: short stacking energy: -227.886 Base-Backbone interact. energy: -0.060 local terms energy: -245.562096 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -60.536 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: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -676.078827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.078827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.078827 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -189.576 Base-Backbone interact. energy: -0.361 local terms energy: -245.348213 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -57.551 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -613.745412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.745412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.745412 (E_RNA) where: Base-Base interactions energy: -417.702 where: short stacking energy: -181.764 Base-Backbone interact. energy: -0.434 local terms energy: -195.609696 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -585.574037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.574037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.574037 (E_RNA) where: Base-Base interactions energy: -357.662 where: short stacking energy: -189.501 Base-Backbone interact. energy: -1.877 local terms energy: -226.034238 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -415.391234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.391234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.391234 (E_RNA) where: Base-Base interactions energy: -217.671 where: short stacking energy: -99.619 Base-Backbone interact. energy: 0.189 local terms energy: -197.909935 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -22.606 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -350.639772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.639772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.639772 (E_RNA) where: Base-Base interactions energy: -179.739 where: short stacking energy: -99.515 Base-Backbone interact. energy: 0.524 local terms energy: -171.424825 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -16.499 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: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -260.317832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.317832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.317832 (E_RNA) where: Base-Base interactions energy: -113.134 where: short stacking energy: -73.687 Base-Backbone interact. energy: -0.398 local terms energy: -146.785379 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: 1.016 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -219.461494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.461494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.461494 (E_RNA) where: Base-Base interactions energy: -73.982 where: short stacking energy: -68.423 Base-Backbone interact. energy: 3.761 local terms energy: -149.240245 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: 3.500 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: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -795.293420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.293420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.293420 (E_RNA) where: Base-Base interactions energy: -538.932 where: short stacking energy: -218.492 Base-Backbone interact. energy: -1.233 local terms energy: -255.128470 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -761.553278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.553278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.553278 (E_RNA) where: Base-Base interactions energy: -500.646 where: short stacking energy: -208.110 Base-Backbone interact. energy: -1.768 local terms energy: -259.139725 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -64.907 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: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -745.541928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.541928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.541928 (E_RNA) where: Base-Base interactions energy: -515.399 where: short stacking energy: -222.563 Base-Backbone interact. energy: -1.148 local terms energy: -228.994113 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -60.218 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -712.779415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.779415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.779415 (E_RNA) where: Base-Base interactions energy: -474.316 where: short stacking energy: -214.141 Base-Backbone interact. energy: 4.376 local terms energy: -242.840079 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -62.421 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -625.979735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.979735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.979735 (E_RNA) where: Base-Base interactions energy: -409.233 where: short stacking energy: -189.129 Base-Backbone interact. energy: -2.815 local terms energy: -213.932002 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -51.299 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: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -560.023100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.023100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.023100 (E_RNA) where: Base-Base interactions energy: -335.496 where: short stacking energy: -163.815 Base-Backbone interact. energy: 0.353 local terms energy: -224.880348 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -45.279 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -420.338162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.338162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.338162 (E_RNA) where: Base-Base interactions energy: -241.813 where: short stacking energy: -123.197 Base-Backbone interact. energy: -1.167 local terms energy: -177.358543 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -28.606 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: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -345.346744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.346744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.346744 (E_RNA) where: Base-Base interactions energy: -171.800 where: short stacking energy: -98.008 Base-Backbone interact. energy: 1.826 local terms energy: -175.372957 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -18.168 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: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -240.458922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.458922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.458922 (E_RNA) where: Base-Base interactions energy: -68.910 where: short stacking energy: -61.736 Base-Backbone interact. energy: -1.276 local terms energy: -170.273400 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -0.621 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: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -225.914860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.914860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.914860 (E_RNA) where: Base-Base interactions energy: -92.879 where: short stacking energy: -57.788 Base-Backbone interact. energy: -0.943 local terms energy: -132.092623 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: 11.716 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: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -795.241033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.241033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.241033 (E_RNA) where: Base-Base interactions energy: -537.118 where: short stacking energy: -216.097 Base-Backbone interact. energy: -3.037 local terms energy: -255.085965 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -50.004 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: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -751.478592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.478592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.478592 (E_RNA) where: Base-Base interactions energy: -495.007 where: short stacking energy: -227.295 Base-Backbone interact. energy: -0.097 local terms energy: -256.374731 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -58.488 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -743.666542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.666542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.666542 (E_RNA) where: Base-Base interactions energy: -496.453 where: short stacking energy: -224.125 Base-Backbone interact. energy: -0.919 local terms energy: -246.295127 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -62.511 Dist. restrs. and SS energy: 0.000 (S_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: 36 Temperature: 1.050000 Total energy: -692.137916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.137916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.137916 (E_RNA) where: Base-Base interactions energy: -455.833 where: short stacking energy: -213.608 Base-Backbone interact. energy: 1.664 local terms energy: -237.968944 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -58.422 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: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -608.077576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.077576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.077576 (E_RNA) where: Base-Base interactions energy: -388.178 where: short stacking energy: -174.972 Base-Backbone interact. energy: 0.403 local terms energy: -220.302917 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -44.870 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: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -571.622682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.622682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.622682 (E_RNA) where: Base-Base interactions energy: -360.541 where: short stacking energy: -189.044 Base-Backbone interact. energy: -0.292 local terms energy: -210.790210 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -357.148978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.148978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.148978 (E_RNA) where: Base-Base interactions energy: -161.951 where: short stacking energy: -99.225 Base-Backbone interact. energy: -0.322 local terms energy: -194.875726 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -20.148 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -348.237257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.237257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.237257 (E_RNA) where: Base-Base interactions energy: -182.331 where: short stacking energy: -95.174 Base-Backbone interact. energy: -1.476 local terms energy: -164.430016 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -10.981 Dist. restrs. and SS energy: 0.000 (S_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: 36 Temperature: 1.300000 Total energy: -262.348241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.348241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.348241 (E_RNA) where: Base-Base interactions energy: -108.715 where: short stacking energy: -77.664 Base-Backbone interact. energy: 0.109 local terms energy: -153.742214 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: 3.688 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -216.910972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.910972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.910972 (E_RNA) where: Base-Base interactions energy: -77.461 where: short stacking energy: -56.618 Base-Backbone interact. energy: -1.146 local terms energy: -138.303878 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -791.028638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.028638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.028638 (E_RNA) where: Base-Base interactions energy: -550.375 where: short stacking energy: -207.258 Base-Backbone interact. energy: -1.572 local terms energy: -239.081457 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -51.032 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: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -772.922445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.922445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.922445 (E_RNA) where: Base-Base interactions energy: -498.719 where: short stacking energy: -240.801 Base-Backbone interact. energy: -0.778 local terms energy: -273.424997 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -70.998 Dist. restrs. and SS energy: 0.000 (S_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: 37 Temperature: 1.000000 Total energy: -750.743209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.743209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.743209 (E_RNA) where: Base-Base interactions energy: -495.289 where: short stacking energy: -231.578 Base-Backbone interact. energy: -2.513 local terms energy: -252.941511 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -59.749 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: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -645.059547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.059547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.059547 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -180.354 Base-Backbone interact. energy: -2.023 local terms energy: -223.190275 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -40.293 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: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -629.975309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.975309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.975309 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -189.792 Base-Backbone interact. energy: 2.171 local terms energy: -215.016169 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -43.038 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: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -521.329240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.329240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.329240 (E_RNA) where: Base-Base interactions energy: -311.478 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.539 local terms energy: -209.311949 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.000 (S_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: 37 Temperature: 1.200000 Total energy: -364.807135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.807135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.807135 (E_RNA) where: Base-Base interactions energy: -190.446 where: short stacking energy: -107.234 Base-Backbone interact. energy: -1.841 local terms energy: -172.521039 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -10.977 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: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -330.984072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.984072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.984072 (E_RNA) where: Base-Base interactions energy: -166.656 where: short stacking energy: -92.328 Base-Backbone interact. energy: -0.495 local terms energy: -163.833079 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -223.190576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.190576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.190576 (E_RNA) where: Base-Base interactions energy: -81.446 where: short stacking energy: -58.790 Base-Backbone interact. energy: -0.442 local terms energy: -141.303144 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: 7.154 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -222.168571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.168571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.168571 (E_RNA) where: Base-Base interactions energy: -91.342 where: short stacking energy: -74.817 Base-Backbone interact. energy: 7.272 local terms energy: -138.098780 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: 3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -783.204502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.204502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.204502 (E_RNA) where: Base-Base interactions energy: -542.327 where: short stacking energy: -221.838 Base-Backbone interact. energy: -1.846 local terms energy: -239.031599 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -56.417 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: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -791.315149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.315149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.315149 (E_RNA) where: Base-Base interactions energy: -539.905 where: short stacking energy: -240.933 Base-Backbone interact. energy: -0.271 local terms energy: -251.139266 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -74.492 Dist. restrs. and SS energy: 0.000 (S_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: 38 Temperature: 1.000000 Total energy: -758.390451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.390451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.390451 (E_RNA) where: Base-Base interactions energy: -505.029 where: short stacking energy: -217.885 Base-Backbone interact. energy: -1.583 local terms energy: -251.777742 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -60.109 Dist. restrs. and SS energy: 0.000 (S_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: 38 Temperature: 1.050000 Total energy: -623.207388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.207388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.207388 (E_RNA) where: Base-Base interactions energy: -389.029 where: short stacking energy: -183.206 Base-Backbone interact. energy: -0.998 local terms energy: -233.179984 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -47.614 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: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -641.355084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.355084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.355084 (E_RNA) where: Base-Base interactions energy: -407.770 where: short stacking energy: -190.045 Base-Backbone interact. energy: -2.487 local terms energy: -231.098090 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -55.284 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: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -629.022452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.022452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.022452 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -170.433 Base-Backbone interact. energy: -1.422 local terms energy: -230.290726 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -51.493 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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -338.242855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.242855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.242855 (E_RNA) where: Base-Base interactions energy: -162.401 where: short stacking energy: -88.952 Base-Backbone interact. energy: 0.722 local terms energy: -176.563326 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -1.776 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -354.762853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.762853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.762853 (E_RNA) where: Base-Base interactions energy: -174.092 where: short stacking energy: -110.966 Base-Backbone interact. energy: -0.593 local terms energy: -180.077996 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -13.652 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: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -261.000295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.000295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.000295 (E_RNA) where: Base-Base interactions energy: -108.269 where: short stacking energy: -96.161 Base-Backbone interact. energy: -1.669 local terms energy: -151.061989 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.147 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: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -204.787682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.787682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.787682 (E_RNA) where: Base-Base interactions energy: -59.887 where: short stacking energy: -58.522 Base-Backbone interact. energy: 2.668 local terms energy: -147.568383 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -2.029 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: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -785.479181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.479181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.479181 (E_RNA) where: Base-Base interactions energy: -536.397 where: short stacking energy: -219.720 Base-Backbone interact. energy: -3.003 local terms energy: -246.078697 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -55.967 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: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -822.505527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.505527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.505527 (E_RNA) where: Base-Base interactions energy: -553.865 where: short stacking energy: -229.096 Base-Backbone interact. energy: -0.505 local terms energy: -268.135892 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -68.283 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: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -751.512419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.512419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.512419 (E_RNA) where: Base-Base interactions energy: -509.601 where: short stacking energy: -211.655 Base-Backbone interact. energy: -0.294 local terms energy: -241.617032 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -54.711 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -667.755864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.755864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.755864 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -192.553 Base-Backbone interact. energy: -0.528 local terms energy: -231.019531 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -56.916 Dist. restrs. and SS energy: 0.000 (S_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: 39 Temperature: 1.100000 Total energy: -579.796341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.796341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.796341 (E_RNA) where: Base-Base interactions energy: -363.597 where: short stacking energy: -182.976 Base-Backbone interact. energy: -1.882 local terms energy: -214.316668 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -45.675 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -604.074295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.074295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.074295 (E_RNA) where: Base-Base interactions energy: -388.687 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.386 local terms energy: -215.001344 where: bonds (distance) C4'-P energy: -56.364 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.000 (S_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: 39 Temperature: 1.200000 Total energy: -312.619581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.619581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.619581 (E_RNA) where: Base-Base interactions energy: -139.220 where: short stacking energy: -79.254 Base-Backbone interact. energy: 2.578 local terms energy: -175.976875 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_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: 39 Temperature: 1.250000 Total energy: -351.577550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.577550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.577550 (E_RNA) where: Base-Base interactions energy: -171.525 where: short stacking energy: -75.104 Base-Backbone interact. energy: -0.562 local terms energy: -179.490316 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -8.180 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: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -235.121345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.121345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.121345 (E_RNA) where: Base-Base interactions energy: -86.312 where: short stacking energy: -75.378 Base-Backbone interact. energy: -1.322 local terms energy: -147.487286 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -5.970 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -220.736548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.736548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.736548 (E_RNA) where: Base-Base interactions energy: -91.886 where: short stacking energy: -53.753 Base-Backbone interact. energy: -0.786 local terms energy: -128.064285 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: 10.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -817.427210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.427210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.427210 (E_RNA) where: Base-Base interactions energy: -560.212 where: short stacking energy: -252.093 Base-Backbone interact. energy: 0.504 local terms energy: -257.719806 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -67.081 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: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -758.135408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.135408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.135408 (E_RNA) where: Base-Base interactions energy: -502.464 where: short stacking energy: -200.182 Base-Backbone interact. energy: -2.109 local terms energy: -253.562818 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -54.781 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -740.982931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.982931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.982931 (E_RNA) where: Base-Base interactions energy: -495.034 where: short stacking energy: -206.336 Base-Backbone interact. energy: 0.288 local terms energy: -246.236685 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -56.317 Dist. restrs. and SS energy: 0.000 (S_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: 40 Temperature: 1.050000 Total energy: -661.561435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.561435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.561435 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -210.015 Base-Backbone interact. energy: -2.914 local terms energy: -223.967574 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -649.136908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.136908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.136908 (E_RNA) where: Base-Base interactions energy: -421.385 where: short stacking energy: -196.976 Base-Backbone interact. energy: -1.424 local terms energy: -226.327441 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -53.122 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: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -584.255964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.255964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.255964 (E_RNA) where: Base-Base interactions energy: -359.740 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.566 local terms energy: -223.950123 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -46.992 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: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -319.434331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.434331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.434331 (E_RNA) where: Base-Base interactions energy: -138.762 where: short stacking energy: -93.949 Base-Backbone interact. energy: -0.796 local terms energy: -179.876305 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -16.576 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -300.848715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.848715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.848715 (E_RNA) where: Base-Base interactions energy: -149.949 where: short stacking energy: -108.936 Base-Backbone interact. energy: -1.386 local terms energy: -149.514512 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -29.775 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: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -250.743818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.743818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.743818 (E_RNA) where: Base-Base interactions energy: -92.087 where: short stacking energy: -53.684 Base-Backbone interact. energy: -1.164 local terms energy: -157.492727 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: 0.177 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -228.384136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.384136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.384136 (E_RNA) where: Base-Base interactions energy: -98.943 where: short stacking energy: -58.164 Base-Backbone interact. energy: -2.454 local terms energy: -126.986692 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: 2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -808.949667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.949667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.949667 (E_RNA) where: Base-Base interactions energy: -551.191 where: short stacking energy: -230.806 Base-Backbone interact. energy: -0.119 local terms energy: -257.640204 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -68.472 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: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -760.670445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.670445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.670445 (E_RNA) where: Base-Base interactions energy: -521.585 where: short stacking energy: -225.267 Base-Backbone interact. energy: -1.158 local terms energy: -237.927404 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -58.447 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -755.995647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.995647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.995647 (E_RNA) where: Base-Base interactions energy: -519.310 where: short stacking energy: -210.451 Base-Backbone interact. energy: -0.263 local terms energy: -236.423013 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -51.795 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: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -651.140816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.140816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.140816 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -182.126 Base-Backbone interact. energy: -1.289 local terms energy: -238.917565 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -48.868 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: 41 Temperature: 1.100000 Total energy: -649.440583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.440583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.440583 (E_RNA) where: Base-Base interactions energy: -422.074 where: short stacking energy: -194.250 Base-Backbone interact. energy: -1.503 local terms energy: -225.863199 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -578.847621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.847621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.847621 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.016 local terms energy: -196.583176 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -335.040481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.040481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.040481 (E_RNA) where: Base-Base interactions energy: -151.634 where: short stacking energy: -88.309 Base-Backbone interact. energy: -1.586 local terms energy: -181.820342 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -270.149867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.149867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.149867 (E_RNA) where: Base-Base interactions energy: -107.336 where: short stacking energy: -100.425 Base-Backbone interact. energy: 0.657 local terms energy: -163.470161 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -14.305 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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -277.436992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.436992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.436992 (E_RNA) where: Base-Base interactions energy: -137.626 where: short stacking energy: -87.162 Base-Backbone interact. energy: -0.860 local terms energy: -138.951367 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -2.234 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: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -215.897941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.897941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.897941 (E_RNA) where: Base-Base interactions energy: -65.448 where: short stacking energy: -64.146 Base-Backbone interact. energy: -0.650 local terms energy: -149.800143 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: 2.691 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: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -811.476447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.476447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.476447 (E_RNA) where: Base-Base interactions energy: -544.701 where: short stacking energy: -253.989 Base-Backbone interact. energy: -2.649 local terms energy: -264.126793 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -69.431 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -792.942945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.942945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.942945 (E_RNA) where: Base-Base interactions energy: -537.263 where: short stacking energy: -218.486 Base-Backbone interact. energy: -3.284 local terms energy: -252.395770 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -65.556 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -788.623447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.623447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.623447 (E_RNA) where: Base-Base interactions energy: -545.274 where: short stacking energy: -241.122 Base-Backbone interact. energy: -1.932 local terms energy: -241.417356 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -55.576 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -669.381520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.381520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.381520 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -174.560 Base-Backbone interact. energy: -2.607 local terms energy: -242.259342 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -54.369 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: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -639.052743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.052743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.052743 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -190.191 Base-Backbone interact. energy: -0.281 local terms energy: -210.025084 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -49.030 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: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -620.002145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.002145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.002145 (E_RNA) where: Base-Base interactions energy: -402.451 where: short stacking energy: -175.260 Base-Backbone interact. energy: 0.078 local terms energy: -217.629018 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -44.035 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: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -366.944425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.944425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.944425 (E_RNA) where: Base-Base interactions energy: -210.171 where: short stacking energy: -122.098 Base-Backbone interact. energy: -1.305 local terms energy: -155.468641 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -12.908 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -248.404329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.404329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.404329 (E_RNA) where: Base-Base interactions energy: -98.710 where: short stacking energy: -98.745 Base-Backbone interact. energy: -0.472 local terms energy: -149.221821 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -4.600 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: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -241.706070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.706070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.706070 (E_RNA) where: Base-Base interactions energy: -92.976 where: short stacking energy: -72.873 Base-Backbone interact. energy: -0.061 local terms energy: -148.669094 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: 1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -243.834963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.834963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.834963 (E_RNA) where: Base-Base interactions energy: -110.702 where: short stacking energy: -78.221 Base-Backbone interact. energy: -0.295 local terms energy: -132.838432 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: 1.069 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: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -826.445750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.445750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.445750 (E_RNA) where: Base-Base interactions energy: -551.185 where: short stacking energy: -252.112 Base-Backbone interact. energy: 2.085 local terms energy: -277.346333 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -72.660 Dist. restrs. and SS energy: 0.000 (S_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: 43 Temperature: 0.950000 Total energy: -808.728790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.728790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.728790 (E_RNA) where: Base-Base interactions energy: -566.339 where: short stacking energy: -230.402 Base-Backbone interact. energy: 0.851 local terms energy: -243.240342 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -66.476 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: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -787.126120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.126120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.126120 (E_RNA) where: Base-Base interactions energy: -532.847 where: short stacking energy: -213.492 Base-Backbone interact. energy: -1.586 local terms energy: -252.692486 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -57.288 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: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -670.189554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.189554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.189554 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -185.147 Base-Backbone interact. energy: -0.683 local terms energy: -244.340725 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -55.469 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -674.816108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.816108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.816108 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -212.191 Base-Backbone interact. energy: -0.080 local terms energy: -233.728661 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -54.212 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: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -575.229765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.229765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.229765 (E_RNA) where: Base-Base interactions energy: -376.371 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.992 local terms energy: -197.867118 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -38.188 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -332.266907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.266907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.266907 (E_RNA) where: Base-Base interactions energy: -171.876 where: short stacking energy: -95.817 Base-Backbone interact. energy: -0.020 local terms energy: -160.371641 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -1.077 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -260.542743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.542743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.542743 (E_RNA) where: Base-Base interactions energy: -108.448 where: short stacking energy: -82.114 Base-Backbone interact. energy: 0.306 local terms energy: -152.401261 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -0.039 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -273.853382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.853382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.853382 (E_RNA) where: Base-Base interactions energy: -149.595 where: short stacking energy: -97.803 Base-Backbone interact. energy: -0.609 local terms energy: -123.650243 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -3.762 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -232.595947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.595947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.595947 (E_RNA) where: Base-Base interactions energy: -85.307 where: short stacking energy: -62.151 Base-Backbone interact. energy: -0.951 local terms energy: -146.338582 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -824.591493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.591493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.591493 (E_RNA) where: Base-Base interactions energy: -537.052 where: short stacking energy: -249.065 Base-Backbone interact. energy: 0.182 local terms energy: -287.721661 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -71.325 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -802.737129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.737129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.737129 (E_RNA) where: Base-Base interactions energy: -552.043 where: short stacking energy: -229.517 Base-Backbone interact. energy: -2.080 local terms energy: -248.614439 where: bonds (distance) C4'-P energy: -58.517 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -786.342173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.342173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.342173 (E_RNA) where: Base-Base interactions energy: -553.234 where: short stacking energy: -229.970 Base-Backbone interact. energy: -2.225 local terms energy: -230.883212 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -60.754 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: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -687.626657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.626657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.626657 (E_RNA) where: Base-Base interactions energy: -456.793 where: short stacking energy: -201.405 Base-Backbone interact. energy: 2.610 local terms energy: -233.443630 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -62.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -660.858380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.858380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.858380 (E_RNA) where: Base-Base interactions energy: -432.531 where: short stacking energy: -204.393 Base-Backbone interact. energy: -1.542 local terms energy: -226.785317 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -51.746 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: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -579.916405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916405 (E_RNA) where: Base-Base interactions energy: -381.629 where: short stacking energy: -173.061 Base-Backbone interact. energy: -1.632 local terms energy: -196.654765 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_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: 44 Temperature: 1.200000 Total energy: -325.445858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.445858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.445858 (E_RNA) where: Base-Base interactions energy: -157.962 where: short stacking energy: -108.761 Base-Backbone interact. energy: -0.688 local terms energy: -166.795818 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -299.551159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.551159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.551159 (E_RNA) where: Base-Base interactions energy: -143.851 where: short stacking energy: -94.068 Base-Backbone interact. energy: 2.896 local terms energy: -158.596238 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: 0.320 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: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -240.259439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.259439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.259439 (E_RNA) where: Base-Base interactions energy: -84.022 where: short stacking energy: -74.439 Base-Backbone interact. energy: -0.525 local terms energy: -155.712429 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: 8.891 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -238.187411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.187411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.187411 (E_RNA) where: Base-Base interactions energy: -80.798 where: short stacking energy: -76.377 Base-Backbone interact. energy: -0.566 local terms energy: -156.822898 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -15.987 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: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -839.897467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.897467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.897467 (E_RNA) where: Base-Base interactions energy: -560.559 where: short stacking energy: -255.813 Base-Backbone interact. energy: -0.124 local terms energy: -279.215045 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -75.568 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -783.135766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.135766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.135766 (E_RNA) where: Base-Base interactions energy: -519.668 where: short stacking energy: -230.469 Base-Backbone interact. energy: -2.205 local terms energy: -261.262458 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -65.714 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -790.706789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.706789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.706789 (E_RNA) where: Base-Base interactions energy: -535.547 where: short stacking energy: -230.389 Base-Backbone interact. energy: -0.445 local terms energy: -254.715129 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -60.651 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: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -720.022090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.022090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.022090 (E_RNA) where: Base-Base interactions energy: -457.167 where: short stacking energy: -215.965 Base-Backbone interact. energy: -0.561 local terms energy: -262.294415 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -64.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -683.441396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.441396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.441396 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -210.273 Base-Backbone interact. energy: 1.790 local terms energy: -243.936597 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: 0.000 (S_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: 45 Temperature: 1.150000 Total energy: -539.334312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.334312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.334312 (E_RNA) where: Base-Base interactions energy: -339.900 where: short stacking energy: -139.793 Base-Backbone interact. energy: -1.599 local terms energy: -197.835388 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -28.872 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: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -323.477449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.477449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.477449 (E_RNA) where: Base-Base interactions energy: -144.167 where: short stacking energy: -101.089 Base-Backbone interact. energy: 1.587 local terms energy: -180.898273 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -263.123522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.123522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.123522 (E_RNA) where: Base-Base interactions energy: -127.194 where: short stacking energy: -74.587 Base-Backbone interact. energy: -1.506 local terms energy: -134.423570 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: 4.596 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: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -234.123846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.123846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.123846 (E_RNA) where: Base-Base interactions energy: -91.215 where: short stacking energy: -83.487 Base-Backbone interact. energy: 0.007 local terms energy: -142.915578 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: 7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -213.041407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.041407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.041407 (E_RNA) where: Base-Base interactions energy: -66.669 where: short stacking energy: -61.861 Base-Backbone interact. energy: -1.044 local terms energy: -145.328447 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -4.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -846.193170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.193170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.193170 (E_RNA) where: Base-Base interactions energy: -567.773 where: short stacking energy: -244.718 Base-Backbone interact. energy: 0.479 local terms energy: -278.899751 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -60.103 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -74.985 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: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -767.437573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.437573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.437573 (E_RNA) where: Base-Base interactions energy: -523.766 where: short stacking energy: -232.988 Base-Backbone interact. energy: -0.503 local terms energy: -243.168969 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -61.664 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: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -789.384857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.384857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.384857 (E_RNA) where: Base-Base interactions energy: -535.402 where: short stacking energy: -220.626 Base-Backbone interact. energy: -1.153 local terms energy: -252.829937 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -60.340 Dist. restrs. and SS energy: 0.000 (S_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: 46 Temperature: 1.050000 Total energy: -734.756315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.756315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.756315 (E_RNA) where: Base-Base interactions energy: -479.494 where: short stacking energy: -244.971 Base-Backbone interact. energy: -0.174 local terms energy: -255.088091 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -67.225 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: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -641.252519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.252519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.252519 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -182.232 Base-Backbone interact. energy: -2.510 local terms energy: -229.839797 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -555.088221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.088221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.088221 (E_RNA) where: Base-Base interactions energy: -341.392 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.044 local terms energy: -213.652434 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.000 (S_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: 46 Temperature: 1.200000 Total energy: -328.761830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.761830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.761830 (E_RNA) where: Base-Base interactions energy: -162.183 where: short stacking energy: -94.956 Base-Backbone interact. energy: -2.114 local terms energy: -164.464440 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -271.021868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.021868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.021868 (E_RNA) where: Base-Base interactions energy: -127.335 where: short stacking energy: -102.400 Base-Backbone interact. energy: -2.104 local terms energy: -141.582612 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: 0.000 (S_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: 46 Temperature: 1.300000 Total energy: -244.460350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.460350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.460350 (E_RNA) where: Base-Base interactions energy: -78.271 where: short stacking energy: -71.519 Base-Backbone interact. energy: 0.228 local terms energy: -166.416428 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -5.282 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -235.356864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.356864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.356864 (E_RNA) where: Base-Base interactions energy: -80.488 where: short stacking energy: -78.006 Base-Backbone interact. energy: 0.164 local terms energy: -155.033113 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -8.128 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: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -842.241103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.241103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.241103 (E_RNA) where: Base-Base interactions energy: -570.187 where: short stacking energy: -248.410 Base-Backbone interact. energy: 1.363 local terms energy: -273.417082 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -75.883 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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -785.012685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.012685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.012685 (E_RNA) where: Base-Base interactions energy: -546.501 where: short stacking energy: -220.261 Base-Backbone interact. energy: -1.324 local terms energy: -237.187262 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -55.201 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: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -746.879871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.879871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.879871 (E_RNA) where: Base-Base interactions energy: -504.263 where: short stacking energy: -212.295 Base-Backbone interact. energy: -2.526 local terms energy: -240.091210 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -53.293 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: 47 Temperature: 1.050000 Total energy: -738.102185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.102185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.102185 (E_RNA) where: Base-Base interactions energy: -483.612 where: short stacking energy: -215.818 Base-Backbone interact. energy: -1.155 local terms energy: -253.336110 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -62.062 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: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -667.198250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.198250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.198250 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -206.808 Base-Backbone interact. energy: -0.734 local terms energy: -246.573215 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -61.500 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -579.208250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.208250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.208250 (E_RNA) where: Base-Base interactions energy: -349.910 where: short stacking energy: -176.834 Base-Backbone interact. energy: -0.837 local terms energy: -228.461568 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.000 (S_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: -336.870912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.870912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.870912 (E_RNA) where: Base-Base interactions energy: -157.129 where: short stacking energy: -104.521 Base-Backbone interact. energy: -0.603 local terms energy: -179.138575 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -15.234 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: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -252.179338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.179338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.179338 (E_RNA) where: Base-Base interactions energy: -83.609 where: short stacking energy: -61.822 Base-Backbone interact. energy: -1.111 local terms energy: -167.459643 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: 1.534 Dist. restrs. and SS energy: 0.000 (S_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: -250.511573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.511573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.511573 (E_RNA) where: Base-Base interactions energy: -93.029 where: short stacking energy: -78.006 Base-Backbone interact. energy: -0.443 local terms energy: -157.039306 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -228.041056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.041056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.041056 (E_RNA) where: Base-Base interactions energy: -90.562 where: short stacking energy: -66.794 Base-Backbone interact. energy: -1.984 local terms energy: -135.494644 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: 5.644 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: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -871.990206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.990206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.990206 (E_RNA) where: Base-Base interactions energy: -608.739 where: short stacking energy: -261.228 Base-Backbone interact. energy: -0.124 local terms energy: -263.127017 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -74.116 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: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -812.259809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.259809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.259809 (E_RNA) where: Base-Base interactions energy: -542.933 where: short stacking energy: -224.271 Base-Backbone interact. energy: -1.106 local terms energy: -268.220689 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -64.631 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: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -747.048064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.048064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.048064 (E_RNA) where: Base-Base interactions energy: -498.423 where: short stacking energy: -231.690 Base-Backbone interact. energy: -0.669 local terms energy: -247.956731 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -56.073 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -693.849690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.849690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.849690 (E_RNA) where: Base-Base interactions energy: -452.800 where: short stacking energy: -171.241 Base-Backbone interact. energy: -1.567 local terms energy: -239.482574 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -50.523 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: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -645.152861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.152861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.152861 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -178.953 Base-Backbone interact. energy: -0.311 local terms energy: -229.312981 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -48.290 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: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -566.399760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.399760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.399760 (E_RNA) where: Base-Base interactions energy: -347.956 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.781 local terms energy: -217.662504 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -41.729 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -282.160298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.160298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.160298 (E_RNA) where: Base-Base interactions energy: -116.003 where: short stacking energy: -96.351 Base-Backbone interact. energy: 4.069 local terms energy: -170.226035 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -8.627 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -318.666791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.666791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.666791 (E_RNA) where: Base-Base interactions energy: -134.376 where: short stacking energy: -96.530 Base-Backbone interact. energy: -0.411 local terms energy: -183.880133 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -17.310 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: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -234.010103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.010103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.010103 (E_RNA) where: Base-Base interactions energy: -78.077 where: short stacking energy: -64.194 Base-Backbone interact. energy: 2.895 local terms energy: -158.828639 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: 2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -248.424460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.424460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.424460 (E_RNA) where: Base-Base interactions energy: -86.953 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.996 local terms energy: -160.474948 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: 4.459 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: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -878.225763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.225763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.225763 (E_RNA) where: Base-Base interactions energy: -594.736 where: short stacking energy: -260.972 Base-Backbone interact. energy: -1.030 local terms energy: -282.459736 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -56.847 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -80.871 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: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -807.281866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.281866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.281866 (E_RNA) where: Base-Base interactions energy: -549.233 where: short stacking energy: -232.173 Base-Backbone interact. energy: -0.873 local terms energy: -257.176319 where: bonds (distance) C4'-P energy: -56.161 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -68.980 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: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -748.386734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.386734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.386734 (E_RNA) where: Base-Base interactions energy: -501.375 where: short stacking energy: -226.732 Base-Backbone interact. energy: 0.050 local terms energy: -247.061555 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -67.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -700.253665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.253665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.253665 (E_RNA) where: Base-Base interactions energy: -466.174 where: short stacking energy: -198.620 Base-Backbone interact. energy: -2.064 local terms energy: -232.016026 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -637.696562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.696562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.696562 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -190.706 Base-Backbone interact. energy: 2.649 local terms energy: -219.195884 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -544.783680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.783680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.783680 (E_RNA) where: Base-Base interactions energy: -325.528 where: short stacking energy: -152.374 Base-Backbone interact. energy: 0.463 local terms energy: -219.718457 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -41.350 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: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -272.496614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.496614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.496614 (E_RNA) where: Base-Base interactions energy: -102.680 where: short stacking energy: -100.210 Base-Backbone interact. energy: 0.458 local terms energy: -170.274456 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -11.306 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -323.127546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.127546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.127546 (E_RNA) where: Base-Base interactions energy: -152.507 where: short stacking energy: -91.574 Base-Backbone interact. energy: -1.078 local terms energy: -169.543171 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -10.309 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -242.532802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.532802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.532802 (E_RNA) where: Base-Base interactions energy: -85.902 where: short stacking energy: -66.738 Base-Backbone interact. energy: -0.137 local terms energy: -156.493975 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: 5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -216.546540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.546540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.546540 (E_RNA) where: Base-Base interactions energy: -81.958 where: short stacking energy: -61.329 Base-Backbone interact. energy: 2.381 local terms energy: -136.968999 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: 3.790 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: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -876.542418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.542418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.542418 (E_RNA) where: Base-Base interactions energy: -603.285 where: short stacking energy: -257.431 Base-Backbone interact. energy: -0.123 local terms energy: -273.133646 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -74.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -801.428709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.428709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.428709 (E_RNA) where: Base-Base interactions energy: -534.367 where: short stacking energy: -234.845 Base-Backbone interact. energy: -0.919 local terms energy: -266.143579 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -68.886 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -744.204970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.204970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.204970 (E_RNA) where: Base-Base interactions energy: -498.828 where: short stacking energy: -214.201 Base-Backbone interact. energy: 1.245 local terms energy: -246.621717 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -727.126563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.126563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.126563 (E_RNA) where: Base-Base interactions energy: -512.801 where: short stacking energy: -220.034 Base-Backbone interact. energy: 0.876 local terms energy: -215.201255 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -660.525627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.525627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.525627 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -193.765 Base-Backbone interact. energy: -1.438 local terms energy: -222.549731 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -57.182 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: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -541.512928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.512928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.512928 (E_RNA) where: Base-Base interactions energy: -331.067 where: short stacking energy: -149.110 Base-Backbone interact. energy: -0.427 local terms energy: -210.018864 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -35.209 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -311.868585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.868585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.868585 (E_RNA) where: Base-Base interactions energy: -119.708 where: short stacking energy: -88.916 Base-Backbone interact. energy: -1.757 local terms energy: -190.403605 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -247.565866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.565866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.565866 (E_RNA) where: Base-Base interactions energy: -93.872 where: short stacking energy: -82.431 Base-Backbone interact. energy: 1.562 local terms energy: -155.256081 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -10.678 Dist. restrs. and SS energy: 0.000 (S_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: -292.546763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.546763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.546763 (E_RNA) where: Base-Base interactions energy: -155.277 where: short stacking energy: -79.240 Base-Backbone interact. energy: -1.166 local terms energy: -136.103678 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: 9.906 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -219.287023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.287023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.287023 (E_RNA) where: Base-Base interactions energy: -77.389 where: short stacking energy: -52.799 Base-Backbone interact. energy: -1.296 local terms energy: -140.602187 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: 0.814 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: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -890.527151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.527151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.527151 (E_RNA) where: Base-Base interactions energy: -600.927 where: short stacking energy: -251.826 Base-Backbone interact. energy: 0.870 local terms energy: -290.470712 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -80.517 Dist. restrs. and SS energy: 0.000 (S_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: 51 Temperature: 0.950000 Total energy: -795.338337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.338337 (E_RNA) where: Base-Base interactions energy: -535.690 where: short stacking energy: -233.343 Base-Backbone interact. energy: -0.844 local terms energy: -258.804521 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -67.222 Dist. restrs. and SS energy: 0.000 (S_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: 51 Temperature: 1.000000 Total energy: -743.880536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.880536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.880536 (E_RNA) where: Base-Base interactions energy: -501.218 where: short stacking energy: -232.847 Base-Backbone interact. energy: 1.256 local terms energy: -243.918966 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -61.196 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -717.464836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.464836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.464836 (E_RNA) where: Base-Base interactions energy: -479.903 where: short stacking energy: -214.966 Base-Backbone interact. energy: -0.010 local terms energy: -237.551484 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -681.418428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.418428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.418428 (E_RNA) where: Base-Base interactions energy: -449.004 where: short stacking energy: -198.853 Base-Backbone interact. energy: -0.264 local terms energy: -232.149991 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -57.896 Dist. restrs. and SS energy: 0.000 (S_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: 51 Temperature: 1.150000 Total energy: -529.725961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.725961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.725961 (E_RNA) where: Base-Base interactions energy: -310.909 where: short stacking energy: -144.370 Base-Backbone interact. energy: -0.586 local terms energy: -218.231196 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -39.842 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: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -313.919598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.919598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.919598 (E_RNA) where: Base-Base interactions energy: -128.250 where: short stacking energy: -93.089 Base-Backbone interact. energy: -0.367 local terms energy: -185.302920 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -322.150093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.150093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.150093 (E_RNA) where: Base-Base interactions energy: -147.933 where: short stacking energy: -94.305 Base-Backbone interact. energy: 2.978 local terms energy: -177.194659 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -13.379 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: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -239.914382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.914382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.914382 (E_RNA) where: Base-Base interactions energy: -95.491 where: short stacking energy: -70.194 Base-Backbone interact. energy: -4.017 local terms energy: -140.407011 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: 5.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -216.263477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.263477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.263477 (E_RNA) where: Base-Base interactions energy: -65.565 where: short stacking energy: -54.919 Base-Backbone interact. energy: -0.108 local terms energy: -150.590710 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: 12.223 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: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -889.611337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.611337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.611337 (E_RNA) where: Base-Base interactions energy: -622.577 where: short stacking energy: -260.639 Base-Backbone interact. energy: -0.223 local terms energy: -266.810819 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -81.088 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -819.264144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.264144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.264144 (E_RNA) where: Base-Base interactions energy: -557.850 where: short stacking energy: -231.569 Base-Backbone interact. energy: -1.127 local terms energy: -260.287039 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -67.973 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: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -753.210974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.210974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.210974 (E_RNA) where: Base-Base interactions energy: -501.592 where: short stacking energy: -235.090 Base-Backbone interact. energy: -0.875 local terms energy: -250.743438 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -67.681 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: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -710.497770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.497770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.497770 (E_RNA) where: Base-Base interactions energy: -474.683 where: short stacking energy: -194.499 Base-Backbone interact. energy: -0.653 local terms energy: -235.161190 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -52.910 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: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -675.647666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.647666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.647666 (E_RNA) where: Base-Base interactions energy: -457.327 where: short stacking energy: -220.151 Base-Backbone interact. energy: -0.321 local terms energy: -217.999760 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.000 (S_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: 52 Temperature: 1.150000 Total energy: -527.489046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.489046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.489046 (E_RNA) where: Base-Base interactions energy: -328.004 where: short stacking energy: -160.629 Base-Backbone interact. energy: 1.057 local terms energy: -200.541401 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_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: 52 Temperature: 1.200000 Total energy: -351.037661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.037661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.037661 (E_RNA) where: Base-Base interactions energy: -180.673 where: short stacking energy: -122.204 Base-Backbone interact. energy: -1.407 local terms energy: -168.957469 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: 0.000 (S_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: 52 Temperature: 1.250000 Total energy: -310.421575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.421575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.421575 (E_RNA) where: Base-Base interactions energy: -137.203 where: short stacking energy: -88.996 Base-Backbone interact. energy: -0.464 local terms energy: -172.755206 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -15.626 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: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -215.561667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.561667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.561667 (E_RNA) where: Base-Base interactions energy: -89.931 where: short stacking energy: -52.018 Base-Backbone interact. energy: -1.762 local terms energy: -123.868223 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: 16.001 Dist. restrs. and SS energy: 0.000 (S_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: 52 Temperature: 1.350000 Total energy: -222.268105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.268105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.268105 (E_RNA) where: Base-Base interactions energy: -73.872 where: short stacking energy: -55.605 Base-Backbone interact. energy: 2.601 local terms energy: -150.997783 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: 7.874 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: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -892.394774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.394774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.394774 (E_RNA) where: Base-Base interactions energy: -611.979 where: short stacking energy: -272.815 Base-Backbone interact. energy: -0.532 local terms energy: -279.884073 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -82.364 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: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -819.604921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.604921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.604921 (E_RNA) where: Base-Base interactions energy: -578.105 where: short stacking energy: -245.275 Base-Backbone interact. energy: -0.831 local terms energy: -240.669185 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -73.974 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -766.194323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.194323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.194323 (E_RNA) where: Base-Base interactions energy: -498.323 where: short stacking energy: -229.605 Base-Backbone interact. energy: -1.075 local terms energy: -266.796639 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -78.489 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: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -704.074794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.074794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.074794 (E_RNA) where: Base-Base interactions energy: -487.276 where: short stacking energy: -197.737 Base-Backbone interact. energy: -1.454 local terms energy: -215.344869 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -707.592832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.592832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.592832 (E_RNA) where: Base-Base interactions energy: -472.731 where: short stacking energy: -209.910 Base-Backbone interact. energy: -0.138 local terms energy: -234.723857 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -60.565 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: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -502.025381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.025381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.025381 (E_RNA) where: Base-Base interactions energy: -281.590 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.485 local terms energy: -219.949739 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -358.157394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.157394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.157394 (E_RNA) where: Base-Base interactions energy: -184.914 where: short stacking energy: -105.222 Base-Backbone interact. energy: -0.562 local terms energy: -172.681391 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -15.877 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: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -279.470640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.470640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.470640 (E_RNA) where: Base-Base interactions energy: -125.513 where: short stacking energy: -72.872 Base-Backbone interact. energy: 1.593 local terms energy: -155.550433 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: 2.365 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -229.494289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.494289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.494289 (E_RNA) where: Base-Base interactions energy: -86.666 where: short stacking energy: -80.946 Base-Backbone interact. energy: -0.979 local terms energy: -141.849377 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -1.721 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: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -213.495750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.495750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.495750 (E_RNA) where: Base-Base interactions energy: -67.938 where: short stacking energy: -58.816 Base-Backbone interact. energy: -1.018 local terms energy: -144.540356 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: 5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -884.339661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.339661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.339661 (E_RNA) where: Base-Base interactions energy: -617.084 where: short stacking energy: -252.952 Base-Backbone interact. energy: 0.623 local terms energy: -267.878312 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -57.756 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -77.531 Dist. restrs. and SS energy: 0.000 (S_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: 54 Temperature: 0.950000 Total energy: -810.069315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.069315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.069315 (E_RNA) where: Base-Base interactions energy: -537.356 where: short stacking energy: -224.287 Base-Backbone interact. energy: -1.402 local terms energy: -271.310564 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -71.559 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -773.341918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.341918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.341918 (E_RNA) where: Base-Base interactions energy: -508.076 where: short stacking energy: -221.712 Base-Backbone interact. energy: -3.311 local terms energy: -261.954843 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -67.672 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -710.121891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.121891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.121891 (E_RNA) where: Base-Base interactions energy: -488.676 where: short stacking energy: -191.128 Base-Backbone interact. energy: -1.078 local terms energy: -220.368208 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -672.685295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.685295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.685295 (E_RNA) where: Base-Base interactions energy: -437.567 where: short stacking energy: -188.655 Base-Backbone interact. energy: -0.695 local terms energy: -234.422453 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -57.125 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: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -432.765953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.765953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.765953 (E_RNA) where: Base-Base interactions energy: -249.637 where: short stacking energy: -131.659 Base-Backbone interact. energy: 0.516 local terms energy: -183.644664 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -351.424803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.424803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.424803 (E_RNA) where: Base-Base interactions energy: -169.223 where: short stacking energy: -94.148 Base-Backbone interact. energy: -0.456 local terms energy: -181.746137 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -16.780 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: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -244.067653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.067653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.067653 (E_RNA) where: Base-Base interactions energy: -90.429 where: short stacking energy: -78.811 Base-Backbone interact. energy: -1.465 local terms energy: -152.173694 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -6.580 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -229.033479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.033479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.033479 (E_RNA) where: Base-Base interactions energy: -86.221 where: short stacking energy: -78.814 Base-Backbone interact. energy: 2.713 local terms energy: -145.525179 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -10.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -212.239864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.239864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.239864 (E_RNA) where: Base-Base interactions energy: -75.708 where: short stacking energy: -61.662 Base-Backbone interact. energy: 6.069 local terms energy: -142.600933 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: 5.802 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: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -895.348508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.348508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.348508 (E_RNA) where: Base-Base interactions energy: -611.836 where: short stacking energy: -269.108 Base-Backbone interact. energy: 0.914 local terms energy: -284.426942 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -82.261 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -831.459483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.459483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.459483 (E_RNA) where: Base-Base interactions energy: -554.252 where: short stacking energy: -237.019 Base-Backbone interact. energy: -2.109 local terms energy: -275.098747 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -72.715 Dist. restrs. and SS energy: 0.000 (S_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: 55 Temperature: 1.000000 Total energy: -765.169210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.169210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.169210 (E_RNA) where: Base-Base interactions energy: -494.781 where: short stacking energy: -221.226 Base-Backbone interact. energy: -1.092 local terms energy: -269.296490 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -73.829 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: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -746.158873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.158873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.158873 (E_RNA) where: Base-Base interactions energy: -502.951 where: short stacking energy: -230.122 Base-Backbone interact. energy: -0.651 local terms energy: -242.556357 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -63.575 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -680.524806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.524806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.524806 (E_RNA) where: Base-Base interactions energy: -471.555 where: short stacking energy: -201.297 Base-Backbone interact. energy: -0.108 local terms energy: -208.861396 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -415.089561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.089561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.089561 (E_RNA) where: Base-Base interactions energy: -226.966 where: short stacking energy: -138.030 Base-Backbone interact. energy: -0.129 local terms energy: -187.993713 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -22.238 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: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -430.211991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.211991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.211991 (E_RNA) where: Base-Base interactions energy: -240.965 where: short stacking energy: -131.064 Base-Backbone interact. energy: -0.356 local terms energy: -188.890996 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -257.155838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.155838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.155838 (E_RNA) where: Base-Base interactions energy: -103.390 where: short stacking energy: -101.643 Base-Backbone interact. energy: -1.671 local terms energy: -152.095273 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -14.544 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: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -256.487740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.487740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.487740 (E_RNA) where: Base-Base interactions energy: -103.727 where: short stacking energy: -82.446 Base-Backbone interact. energy: -1.259 local terms energy: -151.501135 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -7.684 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -213.556545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.556545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.556545 (E_RNA) where: Base-Base interactions energy: -70.209 where: short stacking energy: -63.893 Base-Backbone interact. energy: 3.827 local terms energy: -147.174841 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: 2.673 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: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -879.523130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.523130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.523130 (E_RNA) where: Base-Base interactions energy: -590.807 where: short stacking energy: -247.230 Base-Backbone interact. energy: -1.382 local terms energy: -287.334311 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -77.255 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: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -830.343677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.343677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.343677 (E_RNA) where: Base-Base interactions energy: -576.869 where: short stacking energy: -244.951 Base-Backbone interact. energy: -1.442 local terms energy: -252.032611 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -76.476 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: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -765.799555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.799555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.799555 (E_RNA) where: Base-Base interactions energy: -518.992 where: short stacking energy: -235.993 Base-Backbone interact. energy: -1.450 local terms energy: -245.357947 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -73.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -767.707894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.707894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.707894 (E_RNA) where: Base-Base interactions energy: -523.979 where: short stacking energy: -215.071 Base-Backbone interact. energy: -3.000 local terms energy: -240.728972 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -57.816 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -48.984 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: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -693.937354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.937354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.937354 (E_RNA) where: Base-Base interactions energy: -464.342 where: short stacking energy: -198.430 Base-Backbone interact. energy: -1.005 local terms energy: -228.590008 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -55.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -401.020915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.020915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.020915 (E_RNA) where: Base-Base interactions energy: -221.746 where: short stacking energy: -130.096 Base-Backbone interact. energy: 0.385 local terms energy: -179.659499 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -30.963 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: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -447.360525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.360525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.360525 (E_RNA) where: Base-Base interactions energy: -272.567 where: short stacking energy: -137.815 Base-Backbone interact. energy: -1.113 local terms energy: -173.680798 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -294.849397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.849397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.849397 (E_RNA) where: Base-Base interactions energy: -118.000 where: short stacking energy: -79.940 Base-Backbone interact. energy: -0.789 local terms energy: -176.060342 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -15.264 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: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -238.549670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.549670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.549670 (E_RNA) where: Base-Base interactions energy: -77.507 where: short stacking energy: -65.460 Base-Backbone interact. energy: 1.585 local terms energy: -162.627811 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: 0.820 Dist. restrs. and SS energy: 0.000 (S_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: 56 Temperature: 1.350000 Total energy: -222.176596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.176596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.176596 (E_RNA) where: Base-Base interactions energy: -77.817 where: short stacking energy: -64.235 Base-Backbone interact. energy: -0.346 local terms energy: -144.013535 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: 2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -865.405446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.405446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.405446 (E_RNA) where: Base-Base interactions energy: -582.090 where: short stacking energy: -254.019 Base-Backbone interact. energy: -1.000 local terms energy: -282.314628 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -79.452 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -794.418804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.418804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.418804 (E_RNA) where: Base-Base interactions energy: -548.073 where: short stacking energy: -213.240 Base-Backbone interact. energy: -0.599 local terms energy: -245.746971 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -64.945 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -802.118505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.118505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.118505 (E_RNA) where: Base-Base interactions energy: -531.032 where: short stacking energy: -245.851 Base-Backbone interact. energy: -0.622 local terms energy: -270.465111 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -55.451 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -73.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -757.426158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.426158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.426158 (E_RNA) where: Base-Base interactions energy: -513.988 where: short stacking energy: -220.263 Base-Backbone interact. energy: -0.133 local terms energy: -243.304484 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -59.966 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -674.511575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.511575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.511575 (E_RNA) where: Base-Base interactions energy: -451.416 where: short stacking energy: -188.897 Base-Backbone interact. energy: 0.480 local terms energy: -223.576066 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -55.558 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: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -528.858017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.858017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.858017 (E_RNA) where: Base-Base interactions energy: -336.257 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.530 local terms energy: -192.070404 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.000 (S_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: -398.848041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.848041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.848041 (E_RNA) where: Base-Base interactions energy: -209.824 where: short stacking energy: -127.328 Base-Backbone interact. energy: 4.978 local terms energy: -194.001774 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -26.915 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -314.501808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.501808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.501808 (E_RNA) where: Base-Base interactions energy: -136.798 where: short stacking energy: -73.666 Base-Backbone interact. energy: -0.618 local terms energy: -177.086595 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -9.319 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: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -227.181871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.181871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.181871 (E_RNA) where: Base-Base interactions energy: -77.698 where: short stacking energy: -68.483 Base-Backbone interact. energy: -1.249 local terms energy: -148.234516 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -0.522 Dist. restrs. and SS energy: 0.000 (S_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: 57 Temperature: 1.350000 Total energy: -215.823438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.823438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.823438 (E_RNA) where: Base-Base interactions energy: -89.871 where: short stacking energy: -64.233 Base-Backbone interact. energy: -1.617 local terms energy: -124.335330 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: 11.999 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: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -855.528422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.528422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.528422 (E_RNA) where: Base-Base interactions energy: -589.679 where: short stacking energy: -250.701 Base-Backbone interact. energy: -0.530 local terms energy: -265.319206 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -75.083 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -801.888014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.888014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.888014 (E_RNA) where: Base-Base interactions energy: -535.182 where: short stacking energy: -240.563 Base-Backbone interact. energy: -0.984 local terms energy: -265.721656 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -69.783 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: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -777.775418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.775418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.775418 (E_RNA) where: Base-Base interactions energy: -538.277 where: short stacking energy: -218.061 Base-Backbone interact. energy: -2.620 local terms energy: -236.878636 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -54.962 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -774.441666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.441666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.441666 (E_RNA) where: Base-Base interactions energy: -506.990 where: short stacking energy: -230.665 Base-Backbone interact. energy: -0.175 local terms energy: -267.277019 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -72.497 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: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -674.591385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.591385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.591385 (E_RNA) where: Base-Base interactions energy: -443.660 where: short stacking energy: -206.799 Base-Backbone interact. energy: -2.262 local terms energy: -228.669595 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -512.006680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.006680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.006680 (E_RNA) where: Base-Base interactions energy: -311.358 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.575 local terms energy: -200.073636 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -41.020 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: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -377.321589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.321589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.321589 (E_RNA) where: Base-Base interactions energy: -195.203 where: short stacking energy: -103.561 Base-Backbone interact. energy: 1.848 local terms energy: -183.966214 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -17.393 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -351.856374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.856374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.856374 (E_RNA) where: Base-Base interactions energy: -192.517 where: short stacking energy: -111.214 Base-Backbone interact. energy: -0.309 local terms energy: -159.030638 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -8.974 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -234.761005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.761005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.761005 (E_RNA) where: Base-Base interactions energy: -85.007 where: short stacking energy: -56.391 Base-Backbone interact. energy: -1.587 local terms energy: -148.167278 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: 6.542 Dist. restrs. and SS energy: 0.000 (S_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: 58 Temperature: 1.350000 Total energy: -209.830560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.830560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.830560 (E_RNA) where: Base-Base interactions energy: -71.894 where: short stacking energy: -65.644 Base-Backbone interact. energy: -1.042 local terms energy: -136.894513 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: 3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -862.264936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.264936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.264936 (E_RNA) where: Base-Base interactions energy: -572.493 where: short stacking energy: -253.335 Base-Backbone interact. energy: -1.786 local terms energy: -287.985376 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -79.319 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -810.894653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.894653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.894653 (E_RNA) where: Base-Base interactions energy: -545.440 where: short stacking energy: -240.673 Base-Backbone interact. energy: -2.202 local terms energy: -263.252787 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -62.605 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -744.282882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.282882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.282882 (E_RNA) where: Base-Base interactions energy: -501.276 where: short stacking energy: -205.327 Base-Backbone interact. energy: -4.176 local terms energy: -238.831100 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -56.391 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: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -764.423110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.423110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.423110 (E_RNA) where: Base-Base interactions energy: -510.948 where: short stacking energy: -232.454 Base-Backbone interact. energy: -1.527 local terms energy: -251.947394 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -656.562412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.562412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.562412 (E_RNA) where: Base-Base interactions energy: -437.820 where: short stacking energy: -201.280 Base-Backbone interact. energy: 3.700 local terms energy: -222.442089 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -55.025 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: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -562.730207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.730207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730207 (E_RNA) where: Base-Base interactions energy: -363.814 where: short stacking energy: -177.586 Base-Backbone interact. energy: -0.735 local terms energy: -198.180321 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -377.287597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.287597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.287597 (E_RNA) where: Base-Base interactions energy: -182.501 where: short stacking energy: -108.900 Base-Backbone interact. energy: -0.472 local terms energy: -194.314683 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -28.164 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: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -317.998984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.998984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.998984 (E_RNA) where: Base-Base interactions energy: -149.969 where: short stacking energy: -100.661 Base-Backbone interact. energy: 0.184 local terms energy: -168.214514 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -9.416 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -243.398997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.398997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.398997 (E_RNA) where: Base-Base interactions energy: -83.270 where: short stacking energy: -67.840 Base-Backbone interact. energy: 0.981 local terms energy: -161.109802 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -3.747 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: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -214.792129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.792129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.792129 (E_RNA) where: Base-Base interactions energy: -84.266 where: short stacking energy: -57.072 Base-Backbone interact. energy: 0.556 local terms energy: -131.083086 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: 4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -883.114452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.114452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.114452 (E_RNA) where: Base-Base interactions energy: -591.211 where: short stacking energy: -255.065 Base-Backbone interact. energy: -0.380 local terms energy: -291.523245 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -77.882 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: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -804.021919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.021919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.021919 (E_RNA) where: Base-Base interactions energy: -547.622 where: short stacking energy: -218.354 Base-Backbone interact. energy: -1.587 local terms energy: -254.812511 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -66.035 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: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -801.292480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.292480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.292480 (E_RNA) where: Base-Base interactions energy: -520.919 where: short stacking energy: -238.301 Base-Backbone interact. energy: -1.151 local terms energy: -279.222344 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -76.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -732.293509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.293509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.293509 (E_RNA) where: Base-Base interactions energy: -489.129 where: short stacking energy: -210.001 Base-Backbone interact. energy: -0.037 local terms energy: -243.127487 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -653.838783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.838783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.838783 (E_RNA) where: Base-Base interactions energy: -438.309 where: short stacking energy: -201.742 Base-Backbone interact. energy: -1.304 local terms energy: -214.225795 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -47.166 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: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -579.634869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.634869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.634869 (E_RNA) where: Base-Base interactions energy: -364.296 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.009 local terms energy: -215.330464 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -46.886 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -349.483306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.483306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.483306 (E_RNA) where: Base-Base interactions energy: -186.487 where: short stacking energy: -111.948 Base-Backbone interact. energy: 0.394 local terms energy: -163.390171 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -12.065 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -297.617980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.617980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.617980 (E_RNA) where: Base-Base interactions energy: -122.755 where: short stacking energy: -85.080 Base-Backbone interact. energy: -1.106 local terms energy: -173.756302 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -10.817 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -260.842197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.842197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.842197 (E_RNA) where: Base-Base interactions energy: -100.433 where: short stacking energy: -85.839 Base-Backbone interact. energy: -0.238 local terms energy: -160.171316 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -10.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -219.316722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.316722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.316722 (E_RNA) where: Base-Base interactions energy: -69.246 where: short stacking energy: -58.269 Base-Backbone interact. energy: 0.334 local terms energy: -150.404865 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: 3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -880.475706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.475706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.475706 (E_RNA) where: Base-Base interactions energy: -613.072 where: short stacking energy: -264.068 Base-Backbone interact. energy: -0.314 local terms energy: -267.089766 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -84.287 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -800.925251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.925251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.925251 (E_RNA) where: Base-Base interactions energy: -553.998 where: short stacking energy: -248.512 Base-Backbone interact. energy: -0.483 local terms energy: -246.444271 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -74.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -786.512285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.512285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.512285 (E_RNA) where: Base-Base interactions energy: -545.292 where: short stacking energy: -218.775 Base-Backbone interact. energy: -1.246 local terms energy: -239.974301 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -68.224 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: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -743.984721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.984721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.984721 (E_RNA) where: Base-Base interactions energy: -526.776 where: short stacking energy: -220.831 Base-Backbone interact. energy: -1.178 local terms energy: -216.030362 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -54.268 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: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -632.484318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.484318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.484318 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -200.187 Base-Backbone interact. energy: -0.842 local terms energy: -227.036038 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -53.210 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: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -504.908880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.908880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.908880 (E_RNA) where: Base-Base interactions energy: -297.481 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.182 local terms energy: -207.246651 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -36.326 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: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -364.199711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.199711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.199711 (E_RNA) where: Base-Base interactions energy: -190.171 where: short stacking energy: -121.719 Base-Backbone interact. energy: -0.157 local terms energy: -173.872405 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -21.215 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: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -241.665006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.665006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.665006 (E_RNA) where: Base-Base interactions energy: -105.048 where: short stacking energy: -78.830 Base-Backbone interact. energy: 1.564 local terms energy: -138.180844 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -3.011 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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -236.497203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.497203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.497203 (E_RNA) where: Base-Base interactions energy: -96.911 where: short stacking energy: -62.194 Base-Backbone interact. energy: -1.517 local terms energy: -138.069129 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: 12.354 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: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -215.906455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.906455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.906455 (E_RNA) where: Base-Base interactions energy: -91.901 where: short stacking energy: -71.153 Base-Backbone interact. energy: -1.626 local terms energy: -122.379290 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: 0.529 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: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -883.505948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.505948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.505948 (E_RNA) where: Base-Base interactions energy: -603.862 where: short stacking energy: -273.518 Base-Backbone interact. energy: -0.899 local terms energy: -278.744759 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -83.841 Dist. restrs. and SS energy: 0.000 (S_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: 62 Temperature: 0.950000 Total energy: -816.220136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.220136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.220136 (E_RNA) where: Base-Base interactions energy: -549.591 where: short stacking energy: -253.070 Base-Backbone interact. energy: -1.060 local terms energy: -265.569978 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -73.899 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: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -796.600975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.600975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.600975 (E_RNA) where: Base-Base interactions energy: -567.108 where: short stacking energy: -242.638 Base-Backbone interact. energy: -0.753 local terms energy: -228.740152 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -69.081 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: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -739.987099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.987099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.987099 (E_RNA) where: Base-Base interactions energy: -507.402 where: short stacking energy: -209.502 Base-Backbone interact. energy: -2.119 local terms energy: -230.466900 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -54.013 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: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -634.833497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.833497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.833497 (E_RNA) where: Base-Base interactions energy: -412.970 where: short stacking energy: -189.975 Base-Backbone interact. energy: -0.460 local terms energy: -221.403506 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 0.000 (S_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: 62 Temperature: 1.150000 Total energy: -530.167677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.167677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.167677 (E_RNA) where: Base-Base interactions energy: -329.163 where: short stacking energy: -152.338 Base-Backbone interact. energy: -0.623 local terms energy: -200.381403 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.000 (S_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: 62 Temperature: 1.200000 Total energy: -375.144593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.144593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.144593 (E_RNA) where: Base-Base interactions energy: -186.210 where: short stacking energy: -113.394 Base-Backbone interact. energy: -0.701 local terms energy: -188.233939 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -21.125 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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -258.846498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.846498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.846498 (E_RNA) where: Base-Base interactions energy: -99.935 where: short stacking energy: -71.921 Base-Backbone interact. energy: -0.552 local terms energy: -158.360028 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 0.000 (S_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: 62 Temperature: 1.300000 Total energy: -217.909983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.909983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.909983 (E_RNA) where: Base-Base interactions energy: -74.908 where: short stacking energy: -68.526 Base-Backbone interact. energy: 2.041 local terms energy: -145.042622 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: 4.799 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: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -238.946312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.946312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.946312 (E_RNA) where: Base-Base interactions energy: -92.035 where: short stacking energy: -78.919 Base-Backbone interact. energy: -0.291 local terms energy: -146.619771 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: 0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -875.203819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.203819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.203819 (E_RNA) where: Base-Base interactions energy: -605.192 where: short stacking energy: -270.676 Base-Backbone interact. energy: -0.033 local terms energy: -269.978239 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -81.268 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -802.435559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.435559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.435559 (E_RNA) where: Base-Base interactions energy: -540.863 where: short stacking energy: -234.121 Base-Backbone interact. energy: -1.324 local terms energy: -260.248414 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -69.201 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -791.517975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.517975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.517975 (E_RNA) where: Base-Base interactions energy: -525.921 where: short stacking energy: -226.401 Base-Backbone interact. energy: 0.280 local terms energy: -265.877787 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -674.036723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.036723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.036723 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -197.984 Base-Backbone interact. energy: -2.771 local terms energy: -230.054676 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -55.234 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: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -648.289436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.289436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.289436 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -209.582 Base-Backbone interact. energy: -0.046 local terms energy: -225.372042 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -55.304 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: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -541.212799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.212799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.212799 (E_RNA) where: Base-Base interactions energy: -314.951 where: short stacking energy: -153.172 Base-Backbone interact. energy: 2.299 local terms energy: -228.560699 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -49.624 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: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -363.327107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.327107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.327107 (E_RNA) where: Base-Base interactions energy: -182.449 where: short stacking energy: -108.099 Base-Backbone interact. energy: 1.420 local terms energy: -182.298465 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -16.140 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -273.569728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.569728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.569728 (E_RNA) where: Base-Base interactions energy: -109.077 where: short stacking energy: -74.447 Base-Backbone interact. energy: 0.045 local terms energy: -164.538210 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -2.161 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: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -239.078027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.078027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.078027 (E_RNA) where: Base-Base interactions energy: -86.765 where: short stacking energy: -83.998 Base-Backbone interact. energy: -0.949 local terms energy: -151.364589 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: 0.024 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: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -229.832328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.832328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.832328 (E_RNA) where: Base-Base interactions energy: -97.113 where: short stacking energy: -67.106 Base-Backbone interact. energy: -1.140 local terms energy: -131.579214 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: 7.605 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: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -879.375648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.375648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.375648 (E_RNA) where: Base-Base interactions energy: -579.615 where: short stacking energy: -254.650 Base-Backbone interact. energy: -0.022 local terms energy: -299.738424 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -84.417 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: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -809.498403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.498403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.498403 (E_RNA) where: Base-Base interactions energy: -560.803 where: short stacking energy: -232.653 Base-Backbone interact. energy: 2.714 local terms energy: -251.409455 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -66.549 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: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -788.309701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.309701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.309701 (E_RNA) where: Base-Base interactions energy: -530.791 where: short stacking energy: -226.184 Base-Backbone interact. energy: 0.428 local terms energy: -257.946020 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -70.462 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: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -732.160159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.160159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.160159 (E_RNA) where: Base-Base interactions energy: -486.715 where: short stacking energy: -226.378 Base-Backbone interact. energy: -0.550 local terms energy: -244.895347 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -678.526164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.526164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.526164 (E_RNA) where: Base-Base interactions energy: -468.117 where: short stacking energy: -191.705 Base-Backbone interact. energy: -0.709 local terms energy: -209.700037 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -51.630 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -532.766457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.766457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.766457 (E_RNA) where: Base-Base interactions energy: -335.942 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.338 local terms energy: -196.486614 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -33.837 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -389.310778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.310778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.310778 (E_RNA) where: Base-Base interactions energy: -186.917 where: short stacking energy: -112.931 Base-Backbone interact. energy: -1.094 local terms energy: -201.299627 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -22.681 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: 64 Temperature: 1.250000 Total energy: -291.875050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.875050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.875050 (E_RNA) where: Base-Base interactions energy: -143.852 where: short stacking energy: -91.823 Base-Backbone interact. energy: 1.441 local terms energy: -149.463707 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -7.258 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: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -253.121574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.121574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.121574 (E_RNA) where: Base-Base interactions energy: -77.046 where: short stacking energy: -52.196 Base-Backbone interact. energy: -1.933 local terms energy: -174.142361 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -0.463 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -206.193522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.193522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.193522 (E_RNA) where: Base-Base interactions energy: -59.211 where: short stacking energy: -51.262 Base-Backbone interact. energy: -0.826 local terms energy: -146.156868 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: 8.469 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: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -885.911148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.911148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.911148 (E_RNA) where: Base-Base interactions energy: -605.277 where: short stacking energy: -264.628 Base-Backbone interact. energy: -0.139 local terms energy: -280.494419 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -84.639 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -820.639810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.639810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.639810 (E_RNA) where: Base-Base interactions energy: -561.796 where: short stacking energy: -251.372 Base-Backbone interact. energy: -0.728 local terms energy: -258.115559 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -65.594 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: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -783.281454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.281454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.281454 (E_RNA) where: Base-Base interactions energy: -530.397 where: short stacking energy: -247.689 Base-Backbone interact. energy: -1.643 local terms energy: -251.241454 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -67.260 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -717.840452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.840452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.840452 (E_RNA) where: Base-Base interactions energy: -491.137 where: short stacking energy: -208.873 Base-Backbone interact. energy: -0.873 local terms energy: -225.830342 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -57.889 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: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -654.769449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.769449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.769449 (E_RNA) where: Base-Base interactions energy: -414.976 where: short stacking energy: -188.186 Base-Backbone interact. energy: -1.626 local terms energy: -238.167301 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -48.019 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -582.160589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.160589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.160589 (E_RNA) where: Base-Base interactions energy: -369.844 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.859 local terms energy: -211.457531 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -43.706 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -349.842603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.842603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.842603 (E_RNA) where: Base-Base interactions energy: -183.155 where: short stacking energy: -111.276 Base-Backbone interact. energy: -0.541 local terms energy: -166.146719 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 0.000 (S_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: 65 Temperature: 1.250000 Total energy: -337.099163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.099163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.099163 (E_RNA) where: Base-Base interactions energy: -155.026 where: short stacking energy: -90.526 Base-Backbone interact. energy: -1.018 local terms energy: -181.055645 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -222.763015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.763015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.763015 (E_RNA) where: Base-Base interactions energy: -64.611 where: short stacking energy: -56.273 Base-Backbone interact. energy: -0.395 local terms energy: -157.756512 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: 7.214 Dist. restrs. and SS energy: 0.000 (S_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: 65 Temperature: 1.350000 Total energy: -212.818663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.818663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.818663 (E_RNA) where: Base-Base interactions energy: -80.068 where: short stacking energy: -67.893 Base-Backbone interact. energy: 1.348 local terms energy: -134.099003 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: 1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -889.278162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.278162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.278162 (E_RNA) where: Base-Base interactions energy: -616.777 where: short stacking energy: -276.568 Base-Backbone interact. energy: -0.356 local terms energy: -272.145600 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -58.259 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -77.955 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: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -817.818060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.818060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.818060 (E_RNA) where: Base-Base interactions energy: -547.080 where: short stacking energy: -229.537 Base-Backbone interact. energy: -1.900 local terms energy: -268.837290 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -72.300 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: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -790.072626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.072626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.072626 (E_RNA) where: Base-Base interactions energy: -524.017 where: short stacking energy: -235.676 Base-Backbone interact. energy: -1.044 local terms energy: -265.011928 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -69.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -705.886382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.886382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.886382 (E_RNA) where: Base-Base interactions energy: -493.397 where: short stacking energy: -214.860 Base-Backbone interact. energy: -0.421 local terms energy: -212.068408 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -56.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -631.258313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.258313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.258313 (E_RNA) where: Base-Base interactions energy: -415.588 where: short stacking energy: -185.090 Base-Backbone interact. energy: 0.655 local terms energy: -216.325584 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -47.304 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: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -614.706804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.706804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.706804 (E_RNA) where: Base-Base interactions energy: -401.184 where: short stacking energy: -159.819 Base-Backbone interact. energy: 1.996 local terms energy: -215.519368 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -41.101 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -344.287126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.287126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.287126 (E_RNA) where: Base-Base interactions energy: -160.746 where: short stacking energy: -98.586 Base-Backbone interact. energy: -1.031 local terms energy: -182.510410 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -24.707 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: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -330.421737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.421737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.421737 (E_RNA) where: Base-Base interactions energy: -150.093 where: short stacking energy: -84.070 Base-Backbone interact. energy: -0.010 local terms energy: -180.318639 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -5.339 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: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -237.381009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.381009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.381009 (E_RNA) where: Base-Base interactions energy: -87.616 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.867 local terms energy: -148.898286 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: 6.614 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: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -228.657754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.657754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.657754 (E_RNA) where: Base-Base interactions energy: -79.006 where: short stacking energy: -72.586 Base-Backbone interact. energy: -0.586 local terms energy: -149.065238 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -3.081 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: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -878.210991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.210991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.210991 (E_RNA) where: Base-Base interactions energy: -593.624 where: short stacking energy: -257.678 Base-Backbone interact. energy: -0.805 local terms energy: -283.781859 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -85.200 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -815.412924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.412924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.412924 (E_RNA) where: Base-Base interactions energy: -556.358 where: short stacking energy: -239.322 Base-Backbone interact. energy: -1.516 local terms energy: -257.538735 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -68.591 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: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -783.502377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.502377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.502377 (E_RNA) where: Base-Base interactions energy: -527.989 where: short stacking energy: -236.772 Base-Backbone interact. energy: -0.969 local terms energy: -254.544351 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -71.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -707.737878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.737878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.737878 (E_RNA) where: Base-Base interactions energy: -472.036 where: short stacking energy: -209.708 Base-Backbone interact. energy: -2.093 local terms energy: -233.608978 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -56.965 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: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -650.310772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.310772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.310772 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -202.479 Base-Backbone interact. energy: 4.240 local terms energy: -216.530306 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -52.065 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: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -600.518059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.518059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518059 (E_RNA) where: Base-Base interactions energy: -381.902 where: short stacking energy: -192.121 Base-Backbone interact. energy: 2.454 local terms energy: -221.069941 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -59.192 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -47.843 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: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -389.340685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.340685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.340685 (E_RNA) where: Base-Base interactions energy: -229.640 where: short stacking energy: -127.552 Base-Backbone interact. energy: -0.494 local terms energy: -159.206116 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -16.394 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -371.653419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.653419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.653419 (E_RNA) where: Base-Base interactions energy: -205.814 where: short stacking energy: -134.384 Base-Backbone interact. energy: 2.296 local terms energy: -168.135640 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -252.064385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.064385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.064385 (E_RNA) where: Base-Base interactions energy: -89.754 where: short stacking energy: -55.993 Base-Backbone interact. energy: -0.497 local terms energy: -161.813733 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: 0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -230.524072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.524072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.524072 (E_RNA) where: Base-Base interactions energy: -83.029 where: short stacking energy: -66.687 Base-Backbone interact. energy: -0.774 local terms energy: -146.720636 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: 7.932 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: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -887.292478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.292478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.292478 (E_RNA) where: Base-Base interactions energy: -589.789 where: short stacking energy: -269.160 Base-Backbone interact. energy: -0.433 local terms energy: -297.070061 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -80.343 Dist. restrs. and SS energy: 0.000 (S_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: 68 Temperature: 0.950000 Total energy: -811.453602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.453602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.453602 (E_RNA) where: Base-Base interactions energy: -549.430 where: short stacking energy: -239.409 Base-Backbone interact. energy: -0.993 local terms energy: -261.031101 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -69.649 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: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -736.268599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.268599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.268599 (E_RNA) where: Base-Base interactions energy: -495.603 where: short stacking energy: -215.147 Base-Backbone interact. energy: -2.798 local terms energy: -237.867778 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 0.000 (S_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: 68 Temperature: 1.050000 Total energy: -715.561420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.561420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.561420 (E_RNA) where: Base-Base interactions energy: -471.394 where: short stacking energy: -214.528 Base-Backbone interact. energy: -1.765 local terms energy: -242.402318 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -665.921101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.921101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.921101 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -204.500 Base-Backbone interact. energy: -0.334 local terms energy: -237.994430 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -49.245 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: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -600.045406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.045406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.045406 (E_RNA) where: Base-Base interactions energy: -376.416 where: short stacking energy: -162.421 Base-Backbone interact. energy: -2.755 local terms energy: -220.874478 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -43.342 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -395.658570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.658570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.658570 (E_RNA) where: Base-Base interactions energy: -200.420 where: short stacking energy: -122.193 Base-Backbone interact. energy: 0.426 local terms energy: -195.665348 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -12.556 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: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -348.759463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.759463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.759463 (E_RNA) where: Base-Base interactions energy: -169.882 where: short stacking energy: -92.557 Base-Backbone interact. energy: 1.901 local terms energy: -180.778055 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -15.520 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: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -225.331289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.331289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.331289 (E_RNA) where: Base-Base interactions energy: -78.761 where: short stacking energy: -58.504 Base-Backbone interact. energy: 1.594 local terms energy: -148.164229 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: 6.150 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -207.325091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.325091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.325091 (E_RNA) where: Base-Base interactions energy: -63.014 where: short stacking energy: -49.956 Base-Backbone interact. energy: 0.590 local terms energy: -144.902070 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: 6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -889.933839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.933839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.933839 (E_RNA) where: Base-Base interactions energy: -598.918 where: short stacking energy: -260.522 Base-Backbone interact. energy: -0.978 local terms energy: -290.037620 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -59.644 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -85.046 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -797.292987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.292987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.292987 (E_RNA) where: Base-Base interactions energy: -552.309 where: short stacking energy: -230.728 Base-Backbone interact. energy: -1.973 local terms energy: -243.011591 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -63.421 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: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -744.805683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.805683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.805683 (E_RNA) where: Base-Base interactions energy: -499.713 where: short stacking energy: -206.252 Base-Backbone interact. energy: 0.458 local terms energy: -245.551168 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -764.654822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.654822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.654822 (E_RNA) where: Base-Base interactions energy: -501.929 where: short stacking energy: -240.702 Base-Backbone interact. energy: -1.185 local terms energy: -261.540200 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -68.416 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: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -673.458411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.458411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.458411 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -200.884 Base-Backbone interact. energy: -1.070 local terms energy: -243.454191 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -64.614 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: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -562.362184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.362184 (E_RNA) where: Base-Base interactions energy: -342.798 where: short stacking energy: -172.080 Base-Backbone interact. energy: -1.036 local terms energy: -218.528196 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -46.037 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: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -378.805397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.805397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.805397 (E_RNA) where: Base-Base interactions energy: -181.401 where: short stacking energy: -102.792 Base-Backbone interact. energy: -1.089 local terms energy: -196.315122 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -14.014 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -352.789592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.789592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.789592 (E_RNA) where: Base-Base interactions energy: -184.502 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.950 local terms energy: -167.337077 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -12.091 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: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -229.835601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.835601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.835601 (E_RNA) where: Base-Base interactions energy: -74.145 where: short stacking energy: -57.943 Base-Backbone interact. energy: 1.766 local terms energy: -157.456415 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: 5.229 Dist. restrs. and SS energy: 0.000 (S_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: 69 Temperature: 1.350000 Total energy: -239.323571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.323571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.323571 (E_RNA) where: Base-Base interactions energy: -93.989 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.449 local terms energy: -144.886322 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -885.288749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.288749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.288749 (E_RNA) where: Base-Base interactions energy: -605.338 where: short stacking energy: -265.266 Base-Backbone interact. energy: -1.391 local terms energy: -278.559918 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -83.924 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -813.494228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.494228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.494228 (E_RNA) where: Base-Base interactions energy: -545.792 where: short stacking energy: -222.316 Base-Backbone interact. energy: -3.258 local terms energy: -264.444255 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -65.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -776.715341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.715341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.715341 (E_RNA) where: Base-Base interactions energy: -502.486 where: short stacking energy: -231.994 Base-Backbone interact. energy: -2.317 local terms energy: -271.911654 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -65.730 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -63.391 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: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -713.348336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.348336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.348336 (E_RNA) where: Base-Base interactions energy: -487.412 where: short stacking energy: -205.154 Base-Backbone interact. energy: 0.180 local terms energy: -226.116625 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -58.137 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: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -669.725903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.725903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.725903 (E_RNA) where: Base-Base interactions energy: -430.347 where: short stacking energy: -204.821 Base-Backbone interact. energy: -1.787 local terms energy: -237.591388 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -52.822 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: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -553.137171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.137171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.137171 (E_RNA) where: Base-Base interactions energy: -336.878 where: short stacking energy: -157.955 Base-Backbone interact. energy: -1.516 local terms energy: -214.743666 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -381.258996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.258996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.258996 (E_RNA) where: Base-Base interactions energy: -206.054 where: short stacking energy: -118.179 Base-Backbone interact. energy: 6.290 local terms energy: -181.494270 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -17.080 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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -355.495596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.495596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.495596 (E_RNA) where: Base-Base interactions energy: -174.250 where: short stacking energy: -104.978 Base-Backbone interact. energy: 0.783 local terms energy: -182.028985 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -17.202 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: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -241.931459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.931459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.931459 (E_RNA) where: Base-Base interactions energy: -105.233 where: short stacking energy: -76.543 Base-Backbone interact. energy: -0.726 local terms energy: -135.972622 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -0.105 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: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -211.511999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.511999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.511999 (E_RNA) where: Base-Base interactions energy: -63.306 where: short stacking energy: -52.172 Base-Backbone interact. energy: -2.642 local terms energy: -145.564125 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: 6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -887.902021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.902021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.902021 (E_RNA) where: Base-Base interactions energy: -600.750 where: short stacking energy: -264.217 Base-Backbone interact. energy: -0.430 local terms energy: -286.721429 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -84.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -803.116780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.116780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.116780 (E_RNA) where: Base-Base interactions energy: -521.591 where: short stacking energy: -244.495 Base-Backbone interact. energy: -1.031 local terms energy: -280.494972 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -43.603 tors. eta vs tors. theta energy: -73.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -806.939527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.939527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.939527 (E_RNA) where: Base-Base interactions energy: -546.959 where: short stacking energy: -235.430 Base-Backbone interact. energy: -4.189 local terms energy: -255.791433 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -60.639 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: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -735.173692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.173692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.173692 (E_RNA) where: Base-Base interactions energy: -489.537 where: short stacking energy: -215.577 Base-Backbone interact. energy: -1.665 local terms energy: -243.972073 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -61.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -668.750328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.750328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.750328 (E_RNA) where: Base-Base interactions energy: -427.015 where: short stacking energy: -216.304 Base-Backbone interact. energy: -1.188 local terms energy: -240.547038 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -64.369 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -587.848401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.848401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848401 (E_RNA) where: Base-Base interactions energy: -357.101 where: short stacking energy: -165.635 Base-Backbone interact. energy: 0.740 local terms energy: -231.487269 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -43.906 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: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -359.543162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.543162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.543162 (E_RNA) where: Base-Base interactions energy: -180.299 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.824 local terms energy: -178.420431 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -14.853 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -344.387405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.387405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.387405 (E_RNA) where: Base-Base interactions energy: -164.172 where: short stacking energy: -83.592 Base-Backbone interact. energy: -0.498 local terms energy: -179.718336 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -233.541186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.541186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.541186 (E_RNA) where: Base-Base interactions energy: -86.926 where: short stacking energy: -60.317 Base-Backbone interact. energy: -0.406 local terms energy: -146.209551 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: 12.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -247.782862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.782862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.782862 (E_RNA) where: Base-Base interactions energy: -126.191 where: short stacking energy: -71.843 Base-Backbone interact. energy: 2.695 local terms energy: -124.286629 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: 7.938 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: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -894.974187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.974187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.974187 (E_RNA) where: Base-Base interactions energy: -612.932 where: short stacking energy: -255.383 Base-Backbone interact. energy: -0.164 local terms energy: -281.878075 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -80.511 Dist. restrs. and SS energy: 0.000 (S_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: 72 Temperature: 0.950000 Total energy: -814.065306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.065306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.065306 (E_RNA) where: Base-Base interactions energy: -552.014 where: short stacking energy: -257.087 Base-Backbone interact. energy: 1.317 local terms energy: -263.368087 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -68.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -760.339737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.339737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.339737 (E_RNA) where: Base-Base interactions energy: -526.989 where: short stacking energy: -232.077 Base-Backbone interact. energy: 0.388 local terms energy: -233.738253 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -55.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -712.493093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.493093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.493093 (E_RNA) where: Base-Base interactions energy: -472.369 where: short stacking energy: -202.147 Base-Backbone interact. energy: -1.198 local terms energy: -238.926284 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -52.058 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: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -647.968494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.968494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.968494 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -185.701 Base-Backbone interact. energy: 1.189 local terms energy: -236.030023 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -52.423 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: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -606.344634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.344634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.344634 (E_RNA) where: Base-Base interactions energy: -397.154 where: short stacking energy: -184.743 Base-Backbone interact. energy: -0.673 local terms energy: -208.517459 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.000 (S_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: 72 Temperature: 1.200000 Total energy: -394.594990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.594990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.594990 (E_RNA) where: Base-Base interactions energy: -215.165 where: short stacking energy: -127.705 Base-Backbone interact. energy: -2.225 local terms energy: -177.204485 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.000 (S_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: 72 Temperature: 1.250000 Total energy: -353.341294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.341294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.341294 (E_RNA) where: Base-Base interactions energy: -188.605 where: short stacking energy: -119.573 Base-Backbone interact. energy: -0.982 local terms energy: -163.753763 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -20.223 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -268.611353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.611353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.611353 (E_RNA) where: Base-Base interactions energy: -121.990 where: short stacking energy: -80.453 Base-Backbone interact. energy: 1.346 local terms energy: -147.967996 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: 3.805 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: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -217.527721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.527721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.527721 (E_RNA) where: Base-Base interactions energy: -67.301 where: short stacking energy: -49.191 Base-Backbone interact. energy: -1.569 local terms energy: -148.657072 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: 2.923 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: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -858.716630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.716630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.716630 (E_RNA) where: Base-Base interactions energy: -584.690 where: short stacking energy: -257.723 Base-Backbone interact. energy: -2.748 local terms energy: -271.278972 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -78.110 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -799.303702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.303702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.303702 (E_RNA) where: Base-Base interactions energy: -537.733 where: short stacking energy: -227.436 Base-Backbone interact. energy: -1.355 local terms energy: -260.214998 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: 0.000 (S_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: 73 Temperature: 1.000000 Total energy: -777.514984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.514984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.514984 (E_RNA) where: Base-Base interactions energy: -535.264 where: short stacking energy: -243.284 Base-Backbone interact. energy: 4.257 local terms energy: -246.507457 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -68.250 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: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -748.455065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.455065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.455065 (E_RNA) where: Base-Base interactions energy: -515.873 where: short stacking energy: -222.560 Base-Backbone interact. energy: 1.993 local terms energy: -234.575327 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -60.010 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: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -628.751019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.751019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.751019 (E_RNA) where: Base-Base interactions energy: -401.827 where: short stacking energy: -179.460 Base-Backbone interact. energy: -1.126 local terms energy: -225.798352 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -48.168 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: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -630.918815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.918815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.918815 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -197.778 Base-Backbone interact. energy: -0.935 local terms energy: -232.928907 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -59.728 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: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -374.686476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.686476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.686476 (E_RNA) where: Base-Base interactions energy: -198.430 where: short stacking energy: -115.191 Base-Backbone interact. energy: -0.705 local terms energy: -175.551432 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_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: 73 Temperature: 1.250000 Total energy: -359.001772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.001772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.001772 (E_RNA) where: Base-Base interactions energy: -180.579 where: short stacking energy: -96.004 Base-Backbone interact. energy: -1.306 local terms energy: -177.116805 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -11.990 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -210.981214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.981214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.981214 (E_RNA) where: Base-Base interactions energy: -76.396 where: short stacking energy: -69.667 Base-Backbone interact. energy: -1.488 local terms energy: -133.097116 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: 7.115 Dist. restrs. and SS energy: 0.000 (S_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: 73 Temperature: 1.350000 Total energy: -214.000837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.000837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.000837 (E_RNA) where: Base-Base interactions energy: -63.537 where: short stacking energy: -45.353 Base-Backbone interact. energy: -0.143 local terms energy: -150.320221 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -6.288 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: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -871.784420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.784420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.784420 (E_RNA) where: Base-Base interactions energy: -594.397 where: short stacking energy: -250.220 Base-Backbone interact. energy: -2.706 local terms energy: -274.681142 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -77.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -809.123709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.123709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.123709 (E_RNA) where: Base-Base interactions energy: -541.101 where: short stacking energy: -230.228 Base-Backbone interact. energy: -1.430 local terms energy: -266.591922 where: bonds (distance) C4'-P energy: -51.217 bonds (distance) P-C4' energy: -56.540 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -64.983 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -776.006608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.006608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.006608 (E_RNA) where: Base-Base interactions energy: -501.537 where: short stacking energy: -224.485 Base-Backbone interact. energy: -1.673 local terms energy: -272.796983 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -57.756 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -72.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -710.640051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.640051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.640051 (E_RNA) where: Base-Base interactions energy: -469.886 where: short stacking energy: -204.878 Base-Backbone interact. energy: -0.148 local terms energy: -240.606571 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -53.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -689.436000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.436000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.436000 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -206.593 Base-Backbone interact. energy: -0.882 local terms energy: -253.436767 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -65.474 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: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -613.633495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.633495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.633495 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -165.210 Base-Backbone interact. energy: -1.406 local terms energy: -215.703210 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -41.043 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: 74 Temperature: 1.200000 Total energy: -360.692067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.692067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.692067 (E_RNA) where: Base-Base interactions energy: -193.770 where: short stacking energy: -124.775 Base-Backbone interact. energy: -0.688 local terms energy: -166.234610 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -25.187 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: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -360.938062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.938062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.938062 (E_RNA) where: Base-Base interactions energy: -194.994 where: short stacking energy: -92.684 Base-Backbone interact. energy: -1.171 local terms energy: -164.772978 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -6.849 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: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -263.895658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.895658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.895658 (E_RNA) where: Base-Base interactions energy: -84.620 where: short stacking energy: -82.275 Base-Backbone interact. energy: -1.223 local terms energy: -178.053151 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -4.185 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -243.604325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.604325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.604325 (E_RNA) where: Base-Base interactions energy: -96.128 where: short stacking energy: -71.969 Base-Backbone interact. energy: 0.868 local terms energy: -148.344998 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -4.263 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: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -869.933184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.933184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.933184 (E_RNA) where: Base-Base interactions energy: -596.140 where: short stacking energy: -257.945 Base-Backbone interact. energy: -0.441 local terms energy: -273.352249 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -79.013 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -801.624862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.624862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.624862 (E_RNA) where: Base-Base interactions energy: -545.669 where: short stacking energy: -232.587 Base-Backbone interact. energy: -0.982 local terms energy: -254.973748 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -78.469 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: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -787.255174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.255174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.255174 (E_RNA) where: Base-Base interactions energy: -533.523 where: short stacking energy: -231.052 Base-Backbone interact. energy: -0.644 local terms energy: -253.088591 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -70.495 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: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -711.512628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.512628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.512628 (E_RNA) where: Base-Base interactions energy: -490.847 where: short stacking energy: -219.038 Base-Backbone interact. energy: -0.919 local terms energy: -219.746600 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -60.702 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: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -683.431176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.431176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.431176 (E_RNA) where: Base-Base interactions energy: -439.313 where: short stacking energy: -199.610 Base-Backbone interact. energy: -0.398 local terms energy: -243.720683 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -59.997 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: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -616.680253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.680253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.680253 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -177.545 Base-Backbone interact. energy: -2.772 local terms energy: -199.884932 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.000 (S_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: -351.070127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.070127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.070127 (E_RNA) where: Base-Base interactions energy: -187.427 where: short stacking energy: -99.229 Base-Backbone interact. energy: -0.329 local terms energy: -163.314289 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -6.620 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: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -353.433085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.433085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.433085 (E_RNA) where: Base-Base interactions energy: -186.095 where: short stacking energy: -97.856 Base-Backbone interact. energy: 0.084 local terms energy: -167.422556 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -4.191 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -234.726361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.726361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.726361 (E_RNA) where: Base-Base interactions energy: -89.985 where: short stacking energy: -71.203 Base-Backbone interact. energy: -0.400 local terms energy: -144.341005 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: 0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -220.401407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.401407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.401407 (E_RNA) where: Base-Base interactions energy: -80.350 where: short stacking energy: -58.886 Base-Backbone interact. energy: -0.993 local terms energy: -139.058885 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: 5.646 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: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -878.428870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.428870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.428870 (E_RNA) where: Base-Base interactions energy: -600.807 where: short stacking energy: -267.241 Base-Backbone interact. energy: 0.500 local terms energy: -278.121755 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -77.568 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: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -798.853135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.853135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.853135 (E_RNA) where: Base-Base interactions energy: -521.783 where: short stacking energy: -237.345 Base-Backbone interact. energy: -2.266 local terms energy: -274.803295 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -75.274 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: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -786.121149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.121149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.121149 (E_RNA) where: Base-Base interactions energy: -535.815 where: short stacking energy: -243.691 Base-Backbone interact. energy: -1.147 local terms energy: -249.159629 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -67.225 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: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -692.841343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.841343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.841343 (E_RNA) where: Base-Base interactions energy: -458.541 where: short stacking energy: -184.428 Base-Backbone interact. energy: 1.913 local terms energy: -236.214172 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -47.154 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -690.164716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.164716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.164716 (E_RNA) where: Base-Base interactions energy: -451.272 where: short stacking energy: -214.479 Base-Backbone interact. energy: -0.463 local terms energy: -238.430062 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -58.952 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -607.677639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.677639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.677639 (E_RNA) where: Base-Base interactions energy: -403.792 where: short stacking energy: -187.053 Base-Backbone interact. energy: -1.216 local terms energy: -202.669334 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -49.139 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: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -325.284382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.284382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.284382 (E_RNA) where: Base-Base interactions energy: -149.255 where: short stacking energy: -96.010 Base-Backbone interact. energy: 0.802 local terms energy: -176.832121 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -9.477 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: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -333.555233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.555233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.555233 (E_RNA) where: Base-Base interactions energy: -199.122 where: short stacking energy: -114.223 Base-Backbone interact. energy: 3.092 local terms energy: -137.525066 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -1.134 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: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -227.879231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.879231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.879231 (E_RNA) where: Base-Base interactions energy: -91.557 where: short stacking energy: -73.745 Base-Backbone interact. energy: -0.542 local terms energy: -135.779591 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: 2.019 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: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -229.615808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.615808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.615808 (E_RNA) where: Base-Base interactions energy: -100.065 where: short stacking energy: -93.923 Base-Backbone interact. energy: -0.540 local terms energy: -129.011423 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -4.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -881.368238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.368238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.368238 (E_RNA) where: Base-Base interactions energy: -601.380 where: short stacking energy: -258.290 Base-Backbone interact. energy: 0.567 local terms energy: -280.555602 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -84.802 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -824.764216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.764216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.764216 (E_RNA) where: Base-Base interactions energy: -560.758 where: short stacking energy: -238.118 Base-Backbone interact. energy: -0.919 local terms energy: -263.087117 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: 0.000 (S_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: 77 Temperature: 1.000000 Total energy: -785.179115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.179115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.179115 (E_RNA) where: Base-Base interactions energy: -535.540 where: short stacking energy: -231.076 Base-Backbone interact. energy: -1.659 local terms energy: -247.980513 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -67.753 Dist. restrs. and SS energy: 0.000 (S_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: 77 Temperature: 1.050000 Total energy: -735.433525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.433525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.433525 (E_RNA) where: Base-Base interactions energy: -489.522 where: short stacking energy: -223.218 Base-Backbone interact. energy: -1.622 local terms energy: -244.289701 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -62.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -712.364077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.364077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.364077 (E_RNA) where: Base-Base interactions energy: -451.683 where: short stacking energy: -204.094 Base-Backbone interact. energy: -1.742 local terms energy: -258.938836 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -613.959076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.959076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.959076 (E_RNA) where: Base-Base interactions energy: -399.713 where: short stacking energy: -176.388 Base-Backbone interact. energy: -0.547 local terms energy: -213.699354 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -41.964 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -363.596674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.596674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.596674 (E_RNA) where: Base-Base interactions energy: -182.425 where: short stacking energy: -105.349 Base-Backbone interact. energy: -1.716 local terms energy: -179.455595 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 0.000 (S_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: 77 Temperature: 1.250000 Total energy: -359.193658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.193658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.193658 (E_RNA) where: Base-Base interactions energy: -203.612 where: short stacking energy: -105.719 Base-Backbone interact. energy: -1.104 local terms energy: -154.478048 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -5.547 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -219.224726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.224726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.224726 (E_RNA) where: Base-Base interactions energy: -85.944 where: short stacking energy: -58.756 Base-Backbone interact. energy: -1.407 local terms energy: -131.873791 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -224.325004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.325004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.325004 (E_RNA) where: Base-Base interactions energy: -93.465 where: short stacking energy: -83.578 Base-Backbone interact. energy: 2.140 local terms energy: -133.000378 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: 3.321 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: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -879.502859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.502859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.502859 (E_RNA) where: Base-Base interactions energy: -597.467 where: short stacking energy: -258.786 Base-Backbone interact. energy: -0.924 local terms energy: -281.111893 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -44.753 tors. eta vs tors. theta energy: -83.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -809.078348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.078348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.078348 (E_RNA) where: Base-Base interactions energy: -555.143 where: short stacking energy: -253.718 Base-Backbone interact. energy: 4.041 local terms energy: -257.976410 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -58.930 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -68.832 Dist. restrs. and SS energy: 0.000 (S_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: 78 Temperature: 1.000000 Total energy: -767.515018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.515018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.515018 (E_RNA) where: Base-Base interactions energy: -512.219 where: short stacking energy: -230.558 Base-Backbone interact. energy: -0.827 local terms energy: -254.468478 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -717.688009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.688009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.688009 (E_RNA) where: Base-Base interactions energy: -471.217 where: short stacking energy: -203.087 Base-Backbone interact. energy: -0.105 local terms energy: -246.365494 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -61.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -621.816022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.816022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.816022 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -189.411 Base-Backbone interact. energy: -0.352 local terms energy: -224.495507 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -55.264 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: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -660.306750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.306750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.306750 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -185.876 Base-Backbone interact. energy: -0.390 local terms energy: -242.848430 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -400.605533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.605533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.605533 (E_RNA) where: Base-Base interactions energy: -205.847 where: short stacking energy: -126.896 Base-Backbone interact. energy: 0.568 local terms energy: -195.326498 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -20.263 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -355.649308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.649308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.649308 (E_RNA) where: Base-Base interactions energy: -181.807 where: short stacking energy: -99.506 Base-Backbone interact. energy: 0.890 local terms energy: -174.732522 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -6.252 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: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -237.462930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.462930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.462930 (E_RNA) where: Base-Base interactions energy: -102.281 where: short stacking energy: -90.452 Base-Backbone interact. energy: 1.143 local terms energy: -136.325087 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -2.055 Dist. restrs. and SS energy: 0.000 (S_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: 78 Temperature: 1.350000 Total energy: -225.841929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.841929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.841929 (E_RNA) where: Base-Base interactions energy: -70.003 where: short stacking energy: -64.890 Base-Backbone interact. energy: -0.441 local terms energy: -155.398221 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -881.560850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.560850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.560850 (E_RNA) where: Base-Base interactions energy: -596.869 where: short stacking energy: -267.885 Base-Backbone interact. energy: -0.063 local terms energy: -284.628249 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -84.022 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -817.039377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.039377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.039377 (E_RNA) where: Base-Base interactions energy: -557.318 where: short stacking energy: -235.681 Base-Backbone interact. energy: -0.965 local terms energy: -258.756496 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -69.099 Dist. restrs. and SS energy: 0.000 (S_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: 79 Temperature: 1.000000 Total energy: -780.385610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.385610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.385610 (E_RNA) where: Base-Base interactions energy: -514.058 where: short stacking energy: -238.133 Base-Backbone interact. energy: -1.225 local terms energy: -265.103122 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -68.871 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: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -721.548854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.548854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.548854 (E_RNA) where: Base-Base interactions energy: -475.553 where: short stacking energy: -216.834 Base-Backbone interact. energy: -1.730 local terms energy: -244.266390 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -594.539128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.539128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.539128 (E_RNA) where: Base-Base interactions energy: -379.364 where: short stacking energy: -170.085 Base-Backbone interact. energy: 5.346 local terms energy: -220.520716 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -43.136 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -649.810652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.810652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.810652 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -182.769 Base-Backbone interact. energy: -1.734 local terms energy: -221.210877 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -40.327 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: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -411.971103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.971103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.971103 (E_RNA) where: Base-Base interactions energy: -238.534 where: short stacking energy: -122.448 Base-Backbone interact. energy: -0.764 local terms energy: -172.673114 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -25.849 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: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -337.144781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.144781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.144781 (E_RNA) where: Base-Base interactions energy: -161.073 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.173 local terms energy: -175.898720 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -13.600 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: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -253.140394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.140394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.140394 (E_RNA) where: Base-Base interactions energy: -101.472 where: short stacking energy: -72.084 Base-Backbone interact. energy: -0.957 local terms energy: -150.710947 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -2.777 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -233.308288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.308288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.308288 (E_RNA) where: Base-Base interactions energy: -76.966 where: short stacking energy: -62.764 Base-Backbone interact. energy: -1.332 local terms energy: -155.010334 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -9.619 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: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -887.261293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.261293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.261293 (E_RNA) where: Base-Base interactions energy: -614.177 where: short stacking energy: -269.284 Base-Backbone interact. energy: -0.537 local terms energy: -272.547473 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -80.217 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: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -807.390907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.390907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.390907 (E_RNA) where: Base-Base interactions energy: -553.501 where: short stacking energy: -231.111 Base-Backbone interact. energy: -3.692 local terms energy: -250.197374 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -65.109 Dist. restrs. and SS energy: 0.000 (S_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: 80 Temperature: 1.000000 Total energy: -774.538976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.538976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.538976 (E_RNA) where: Base-Base interactions energy: -503.168 where: short stacking energy: -235.371 Base-Backbone interact. energy: -0.385 local terms energy: -270.985845 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -75.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -740.278032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.278032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.278032 (E_RNA) where: Base-Base interactions energy: -494.518 where: short stacking energy: -229.093 Base-Backbone interact. energy: -1.308 local terms energy: -244.452299 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -62.241 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: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -658.734639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.734639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.734639 (E_RNA) where: Base-Base interactions energy: -430.267 where: short stacking energy: -202.203 Base-Backbone interact. energy: -1.502 local terms energy: -226.965810 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -604.195306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.195306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.195306 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -163.106 Base-Backbone interact. energy: -1.501 local terms energy: -211.282934 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -367.591404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.591404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.591404 (E_RNA) where: Base-Base interactions energy: -183.098 where: short stacking energy: -110.209 Base-Backbone interact. energy: -0.699 local terms energy: -183.793938 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.000 (S_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: 80 Temperature: 1.250000 Total energy: -344.733491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.733491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.733491 (E_RNA) where: Base-Base interactions energy: -169.654 where: short stacking energy: -92.613 Base-Backbone interact. energy: 1.226 local terms energy: -176.305271 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -17.383 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: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -248.673023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.673023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.673023 (E_RNA) where: Base-Base interactions energy: -92.747 where: short stacking energy: -59.807 Base-Backbone interact. energy: -1.076 local terms energy: -154.850092 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 0.000 (S_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: 80 Temperature: 1.350000 Total energy: -225.741529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.741529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.741529 (E_RNA) where: Base-Base interactions energy: -79.824 where: short stacking energy: -61.699 Base-Backbone interact. energy: 4.370 local terms energy: -150.287925 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: 2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -870.677944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.677944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.677944 (E_RNA) where: Base-Base interactions energy: -593.472 where: short stacking energy: -258.757 Base-Backbone interact. energy: 2.066 local terms energy: -279.271793 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -80.463 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -813.536322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.536322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.536322 (E_RNA) where: Base-Base interactions energy: -560.906 where: short stacking energy: -231.414 Base-Backbone interact. energy: -2.585 local terms energy: -250.045011 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -59.271 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: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -762.377595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.377595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.377595 (E_RNA) where: Base-Base interactions energy: -502.916 where: short stacking energy: -235.161 Base-Backbone interact. energy: -0.770 local terms energy: -258.692157 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -68.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -741.865178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.865178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.865178 (E_RNA) where: Base-Base interactions energy: -490.860 where: short stacking energy: -227.713 Base-Backbone interact. energy: -1.158 local terms energy: -249.847044 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -70.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -654.630462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.630462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.630462 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -196.819 Base-Backbone interact. energy: -0.915 local terms energy: -220.487626 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -48.744 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: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -613.725480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.725480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.725480 (E_RNA) where: Base-Base interactions energy: -389.926 where: short stacking energy: -180.369 Base-Backbone interact. energy: -0.586 local terms energy: -223.213912 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -42.711 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -361.045162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.045162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.045162 (E_RNA) where: Base-Base interactions energy: -180.737 where: short stacking energy: -108.981 Base-Backbone interact. energy: 0.408 local terms energy: -180.716664 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -13.110 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: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -352.588347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.588347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.588347 (E_RNA) where: Base-Base interactions energy: -179.443 where: short stacking energy: -83.448 Base-Backbone interact. energy: -0.639 local terms energy: -172.506347 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -4.344 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: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -286.863049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.863049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.863049 (E_RNA) where: Base-Base interactions energy: -140.156 where: short stacking energy: -72.932 Base-Backbone interact. energy: -1.700 local terms energy: -145.007349 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: 4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -231.530310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.530310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.530310 (E_RNA) where: Base-Base interactions energy: -95.098 where: short stacking energy: -60.520 Base-Backbone interact. energy: 1.060 local terms energy: -137.492041 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: 6.227 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: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -876.261216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.261216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.261216 (E_RNA) where: Base-Base interactions energy: -588.180 where: short stacking energy: -246.995 Base-Backbone interact. energy: -0.518 local terms energy: -287.563553 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -78.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -821.932087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.932087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.932087 (E_RNA) where: Base-Base interactions energy: -556.098 where: short stacking energy: -236.890 Base-Backbone interact. energy: -1.688 local terms energy: -264.145524 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -61.524 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -65.265 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: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -775.748415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.748415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.748415 (E_RNA) where: Base-Base interactions energy: -499.351 where: short stacking energy: -227.407 Base-Backbone interact. energy: -3.608 local terms energy: -272.789152 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -68.444 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: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -742.633794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.633794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.633794 (E_RNA) where: Base-Base interactions energy: -492.088 where: short stacking energy: -227.176 Base-Backbone interact. energy: -0.267 local terms energy: -250.278499 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -64.261 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: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -625.345549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.345549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.345549 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -177.895 Base-Backbone interact. energy: 4.734 local terms energy: -205.315603 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -41.599 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: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -606.475178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.475178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.475178 (E_RNA) where: Base-Base interactions energy: -390.463 where: short stacking energy: -174.815 Base-Backbone interact. energy: -1.353 local terms energy: -214.658945 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -39.781 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: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -385.459209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.459209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.459209 (E_RNA) where: Base-Base interactions energy: -185.901 where: short stacking energy: -97.915 Base-Backbone interact. energy: -0.431 local terms energy: -199.127519 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.000 (S_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: 82 Temperature: 1.250000 Total energy: -351.229621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.229621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.229621 (E_RNA) where: Base-Base interactions energy: -174.745 where: short stacking energy: -101.005 Base-Backbone interact. energy: -1.294 local terms energy: -175.189937 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -14.694 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: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -278.101658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.101658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.101658 (E_RNA) where: Base-Base interactions energy: -112.719 where: short stacking energy: -81.194 Base-Backbone interact. energy: 0.529 local terms energy: -165.911093 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -5.629 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -212.230102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.230102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.230102 (E_RNA) where: Base-Base interactions energy: -80.382 where: short stacking energy: -56.955 Base-Backbone interact. energy: 0.339 local terms energy: -132.187127 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: 6.866 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: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -881.634874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.634874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.634874 (E_RNA) where: Base-Base interactions energy: -597.305 where: short stacking energy: -256.712 Base-Backbone interact. energy: -0.794 local terms energy: -283.535627 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -85.660 Dist. restrs. and SS energy: 0.000 (S_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: 83 Temperature: 0.950000 Total energy: -825.812173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.812173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.812173 (E_RNA) where: Base-Base interactions energy: -578.670 where: short stacking energy: -240.909 Base-Backbone interact. energy: 1.145 local terms energy: -248.287130 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -62.234 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: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -796.104613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.104613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.104613 (E_RNA) where: Base-Base interactions energy: -541.494 where: short stacking energy: -237.714 Base-Backbone interact. energy: -1.287 local terms energy: -253.324154 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -67.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -781.086904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.086904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.086904 (E_RNA) where: Base-Base interactions energy: -525.864 where: short stacking energy: -217.635 Base-Backbone interact. energy: -0.342 local terms energy: -254.880562 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -68.870 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -633.150353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.150353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.150353 (E_RNA) where: Base-Base interactions energy: -414.423 where: short stacking energy: -187.261 Base-Backbone interact. energy: -2.364 local terms energy: -216.363915 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -45.580 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: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -616.059281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.059281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.059281 (E_RNA) where: Base-Base interactions energy: -401.140 where: short stacking energy: -188.409 Base-Backbone interact. energy: -2.325 local terms energy: -212.594081 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -44.892 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: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -375.254198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.254198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.254198 (E_RNA) where: Base-Base interactions energy: -194.590 where: short stacking energy: -119.432 Base-Backbone interact. energy: -2.418 local terms energy: -178.246173 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.000 (S_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: 83 Temperature: 1.250000 Total energy: -348.681678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.681678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.681678 (E_RNA) where: Base-Base interactions energy: -192.437 where: short stacking energy: -93.590 Base-Backbone interact. energy: -0.633 local terms energy: -155.611973 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -14.763 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -234.879230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.879230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.879230 (E_RNA) where: Base-Base interactions energy: -79.720 where: short stacking energy: -56.776 Base-Backbone interact. energy: -0.727 local terms energy: -154.432227 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: 9.242 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -211.019551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.019551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.019551 (E_RNA) where: Base-Base interactions energy: -71.956 where: short stacking energy: -48.445 Base-Backbone interact. energy: -1.988 local terms energy: -137.076059 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: 9.376 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: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -887.053053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.053053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.053053 (E_RNA) where: Base-Base interactions energy: -604.419 where: short stacking energy: -252.330 Base-Backbone interact. energy: -0.430 local terms energy: -282.204576 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -83.423 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -803.483787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.483787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.483787 (E_RNA) where: Base-Base interactions energy: -550.551 where: short stacking energy: -223.245 Base-Backbone interact. energy: -0.995 local terms energy: -251.937005 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -63.290 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: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -777.190992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.190992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.190992 (E_RNA) where: Base-Base interactions energy: -522.726 where: short stacking energy: -228.275 Base-Backbone interact. energy: -0.880 local terms energy: -253.584987 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -67.270 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: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -793.061000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.061000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.061000 (E_RNA) where: Base-Base interactions energy: -537.720 where: short stacking energy: -225.353 Base-Backbone interact. energy: -0.526 local terms energy: -254.815722 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -64.653 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: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -643.425784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.425784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.425784 (E_RNA) where: Base-Base interactions energy: -425.056 where: short stacking energy: -191.087 Base-Backbone interact. energy: -0.854 local terms energy: -217.516034 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -41.604 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -608.440825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.440825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.440825 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -180.157 Base-Backbone interact. energy: -1.040 local terms energy: -215.377810 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -47.704 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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -413.845645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.845645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.845645 (E_RNA) where: Base-Base interactions energy: -233.204 where: short stacking energy: -134.153 Base-Backbone interact. energy: -0.157 local terms energy: -180.484433 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -387.164948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.164948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.164948 (E_RNA) where: Base-Base interactions energy: -220.783 where: short stacking energy: -107.883 Base-Backbone interact. energy: -0.977 local terms energy: -165.405024 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -230.049156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.049156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.049156 (E_RNA) where: Base-Base interactions energy: -69.681 where: short stacking energy: -65.523 Base-Backbone interact. energy: 0.468 local terms energy: -160.836130 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -6.223 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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -218.251897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.251897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.251897 (E_RNA) where: Base-Base interactions energy: -79.055 where: short stacking energy: -73.395 Base-Backbone interact. energy: 1.283 local terms energy: -140.480162 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: 1.536 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: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -872.990204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.990204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.990204 (E_RNA) where: Base-Base interactions energy: -591.458 where: short stacking energy: -259.053 Base-Backbone interact. energy: -0.016 local terms energy: -281.516910 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -81.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -818.603056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.603056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.603056 (E_RNA) where: Base-Base interactions energy: -567.011 where: short stacking energy: -244.097 Base-Backbone interact. energy: -1.986 local terms energy: -249.606261 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -65.013 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: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -766.398187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.398187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.398187 (E_RNA) where: Base-Base interactions energy: -518.479 where: short stacking energy: -237.281 Base-Backbone interact. energy: -0.284 local terms energy: -247.634456 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -68.339 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: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -776.651326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.651326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.651326 (E_RNA) where: Base-Base interactions energy: -520.656 where: short stacking energy: -223.954 Base-Backbone interact. energy: -1.037 local terms energy: -254.957815 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -70.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -654.859150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.859150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.859150 (E_RNA) where: Base-Base interactions energy: -435.498 where: short stacking energy: -202.379 Base-Backbone interact. energy: -1.060 local terms energy: -218.300764 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -632.526962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.526962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.526962 (E_RNA) where: Base-Base interactions energy: -405.030 where: short stacking energy: -170.913 Base-Backbone interact. energy: 1.281 local terms energy: -228.777971 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -48.751 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: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -392.567673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.567673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.567673 (E_RNA) where: Base-Base interactions energy: -208.920 where: short stacking energy: -118.301 Base-Backbone interact. energy: -1.526 local terms energy: -182.121743 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -18.910 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: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -403.825533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.825533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.825533 (E_RNA) where: Base-Base interactions energy: -215.466 where: short stacking energy: -121.332 Base-Backbone interact. energy: -0.979 local terms energy: -187.380712 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -242.883738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.883738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.883738 (E_RNA) where: Base-Base interactions energy: -104.792 where: short stacking energy: -97.431 Base-Backbone interact. energy: 3.531 local terms energy: -141.622416 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -3.213 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -204.034889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.034889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.034889 (E_RNA) where: Base-Base interactions energy: -68.518 where: short stacking energy: -40.558 Base-Backbone interact. energy: -0.705 local terms energy: -134.812210 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: 14.338 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: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -884.929166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.929166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.929166 (E_RNA) where: Base-Base interactions energy: -606.838 where: short stacking energy: -267.966 Base-Backbone interact. energy: -0.552 local terms energy: -277.538947 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -77.021 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: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -818.000238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.000238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.000238 (E_RNA) where: Base-Base interactions energy: -566.440 where: short stacking energy: -241.762 Base-Backbone interact. energy: -1.019 local terms energy: -250.541974 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -66.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -773.324521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.324521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.324521 (E_RNA) where: Base-Base interactions energy: -517.968 where: short stacking energy: -235.718 Base-Backbone interact. energy: -0.204 local terms energy: -255.152506 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -70.187 Dist. restrs. and SS energy: 0.000 (S_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: 86 Temperature: 1.050000 Total energy: -759.673536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.673536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.673536 (E_RNA) where: Base-Base interactions energy: -501.394 where: short stacking energy: -210.196 Base-Backbone interact. energy: -3.731 local terms energy: -254.547816 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -65.527 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: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -664.975083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.975083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.975083 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -203.986 Base-Backbone interact. energy: -2.291 local terms energy: -221.425204 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -56.922 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: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -624.966445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.966445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.966445 (E_RNA) where: Base-Base interactions energy: -403.203 where: short stacking energy: -171.272 Base-Backbone interact. energy: 0.456 local terms energy: -222.219823 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -44.369 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: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -511.266908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.266908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.266908 (E_RNA) where: Base-Base interactions energy: -320.060 where: short stacking energy: -161.851 Base-Backbone interact. energy: 6.368 local terms energy: -197.575367 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -43.677 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: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -382.622066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.622066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.622066 (E_RNA) where: Base-Base interactions energy: -205.937 where: short stacking energy: -119.173 Base-Backbone interact. energy: 1.804 local terms energy: -178.488327 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -18.725 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: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -255.978073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.978073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.978073 (E_RNA) where: Base-Base interactions energy: -109.752 where: short stacking energy: -64.600 Base-Backbone interact. energy: -1.999 local terms energy: -144.227789 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: 7.666 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -239.270463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.270463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.270463 (E_RNA) where: Base-Base interactions energy: -77.123 where: short stacking energy: -73.663 Base-Backbone interact. energy: 0.315 local terms energy: -162.462870 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: 6.227 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: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -887.523322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.523322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.523322 (E_RNA) where: Base-Base interactions energy: -614.201 where: short stacking energy: -255.980 Base-Backbone interact. energy: -0.345 local terms energy: -272.977741 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -80.232 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: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -813.888068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.888068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.888068 (E_RNA) where: Base-Base interactions energy: -567.844 where: short stacking energy: -242.747 Base-Backbone interact. energy: 3.135 local terms energy: -249.178863 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -65.977 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -771.740172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.740172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.740172 (E_RNA) where: Base-Base interactions energy: -503.936 where: short stacking energy: -232.919 Base-Backbone interact. energy: -1.372 local terms energy: -266.431756 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -69.559 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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -768.881408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.881408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.881408 (E_RNA) where: Base-Base interactions energy: -524.623 where: short stacking energy: -227.694 Base-Backbone interact. energy: -1.402 local terms energy: -242.856651 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -650.827409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.827409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.827409 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -191.947 Base-Backbone interact. energy: -0.892 local terms energy: -231.448502 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -53.775 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: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -655.174951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.174951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.174951 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -195.452 Base-Backbone interact. energy: -2.474 local terms energy: -229.554549 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 0.000 (S_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: 87 Temperature: 1.200000 Total energy: -567.385634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385634 (E_RNA) where: Base-Base interactions energy: -363.446 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.662 local terms energy: -203.277507 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -41.315 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -352.537562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.537562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.537562 (E_RNA) where: Base-Base interactions energy: -166.554 where: short stacking energy: -96.385 Base-Backbone interact. energy: 1.655 local terms energy: -187.638876 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 0.000 (S_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: 87 Temperature: 1.300000 Total energy: -250.360063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.360063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.360063 (E_RNA) where: Base-Base interactions energy: -97.149 where: short stacking energy: -88.786 Base-Backbone interact. energy: -0.963 local terms energy: -152.247573 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: 2.320 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -218.663946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.663946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.663946 (E_RNA) where: Base-Base interactions energy: -80.428 where: short stacking energy: -55.136 Base-Backbone interact. energy: 1.035 local terms energy: -139.271058 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: 13.599 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: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -893.435026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.435026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.435026 (E_RNA) where: Base-Base interactions energy: -621.236 where: short stacking energy: -275.857 Base-Backbone interact. energy: -1.380 local terms energy: -270.819304 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -60.265 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -81.088 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: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -812.188436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.188436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.188436 (E_RNA) where: Base-Base interactions energy: -557.109 where: short stacking energy: -231.688 Base-Backbone interact. energy: 0.792 local terms energy: -255.871038 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -65.313 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -760.923935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.923935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.923935 (E_RNA) where: Base-Base interactions energy: -504.437 where: short stacking energy: -225.148 Base-Backbone interact. energy: -1.471 local terms energy: -255.015914 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -62.383 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: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -751.537424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.537424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.537424 (E_RNA) where: Base-Base interactions energy: -486.787 where: short stacking energy: -222.302 Base-Backbone interact. energy: -0.040 local terms energy: -264.710363 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -60.391 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -675.213549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.213549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.213549 (E_RNA) where: Base-Base interactions energy: -451.015 where: short stacking energy: -202.309 Base-Backbone interact. energy: -1.189 local terms energy: -223.010195 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -48.883 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -667.875808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.875808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.875808 (E_RNA) where: Base-Base interactions energy: -458.701 where: short stacking energy: -199.138 Base-Backbone interact. energy: -0.519 local terms energy: -208.655054 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -53.706 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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -563.012230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.012230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.012230 (E_RNA) where: Base-Base interactions energy: -354.142 where: short stacking energy: -160.696 Base-Backbone interact. energy: -1.372 local terms energy: -207.497976 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.000 (S_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: -389.482690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.482690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.482690 (E_RNA) where: Base-Base interactions energy: -197.634 where: short stacking energy: -104.667 Base-Backbone interact. energy: -0.213 local terms energy: -191.635424 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -15.319 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: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -269.929316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.929316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.929316 (E_RNA) where: Base-Base interactions energy: -125.715 where: short stacking energy: -84.749 Base-Backbone interact. energy: -2.034 local terms energy: -142.179698 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -5.400 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: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -210.876457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.876457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.876457 (E_RNA) where: Base-Base interactions energy: -90.060 where: short stacking energy: -63.809 Base-Backbone interact. energy: 4.270 local terms energy: -125.086478 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: 18.183 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: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -888.884167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.884167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.884167 (E_RNA) where: Base-Base interactions energy: -607.394 where: short stacking energy: -253.881 Base-Backbone interact. energy: -1.538 local terms energy: -279.952365 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -78.044 Dist. restrs. and SS energy: 0.000 (S_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: 89 Temperature: 0.950000 Total energy: -789.710764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.710764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.710764 (E_RNA) where: Base-Base interactions energy: -503.708 where: short stacking energy: -244.894 Base-Backbone interact. energy: -1.713 local terms energy: -284.289839 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -75.287 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: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -792.355784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.355784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.355784 (E_RNA) where: Base-Base interactions energy: -543.951 where: short stacking energy: -219.906 Base-Backbone interact. energy: 1.967 local terms energy: -250.371896 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -59.924 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: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -769.280919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.280919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.280919 (E_RNA) where: Base-Base interactions energy: -515.163 where: short stacking energy: -223.982 Base-Backbone interact. energy: -1.502 local terms energy: -252.615194 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -71.370 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: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -656.521044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.521044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.521044 (E_RNA) where: Base-Base interactions energy: -429.607 where: short stacking energy: -193.424 Base-Backbone interact. energy: -1.251 local terms energy: -225.663218 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -652.196606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.196606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.196606 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -186.665 Base-Backbone interact. energy: -0.464 local terms energy: -223.818961 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.000 (S_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: 89 Temperature: 1.200000 Total energy: -570.375279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.375279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.375279 (E_RNA) where: Base-Base interactions energy: -359.064 where: short stacking energy: -177.155 Base-Backbone interact. energy: -0.567 local terms energy: -210.744041 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -41.278 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: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -356.720983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.720983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.720983 (E_RNA) where: Base-Base interactions energy: -181.686 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.882 local terms energy: -174.152689 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.000 (S_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: 89 Temperature: 1.300000 Total energy: -275.625208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.625208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.625208 (E_RNA) where: Base-Base interactions energy: -142.227 where: short stacking energy: -91.270 Base-Backbone interact. energy: -0.016 local terms energy: -133.382337 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -1.211 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: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -211.402679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.402679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.402679 (E_RNA) where: Base-Base interactions energy: -70.636 where: short stacking energy: -51.294 Base-Backbone interact. energy: 0.276 local terms energy: -141.042674 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: 5.999 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: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -898.478723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.478723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.478723 (E_RNA) where: Base-Base interactions energy: -620.367 where: short stacking energy: -257.551 Base-Backbone interact. energy: -1.693 local terms energy: -276.418827 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -81.578 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: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -796.739915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.739915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.739915 (E_RNA) where: Base-Base interactions energy: -515.891 where: short stacking energy: -248.944 Base-Backbone interact. energy: 1.604 local terms energy: -282.452674 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: -72.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -811.141777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.141777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.141777 (E_RNA) where: Base-Base interactions energy: -550.040 where: short stacking energy: -242.204 Base-Backbone interact. energy: -0.467 local terms energy: -260.634846 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -75.635 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -753.009349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.009349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.009349 (E_RNA) where: Base-Base interactions energy: -507.353 where: short stacking energy: -217.544 Base-Backbone interact. energy: -0.149 local terms energy: -245.506541 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -61.620 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: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -636.934603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.934603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.934603 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -190.444 Base-Backbone interact. energy: 0.188 local terms energy: -223.965370 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -51.020 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: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -626.936577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.936577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.936577 (E_RNA) where: Base-Base interactions energy: -402.669 where: short stacking energy: -179.864 Base-Backbone interact. energy: -0.693 local terms energy: -223.574661 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -52.032 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: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -579.185638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.185638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.185638 (E_RNA) where: Base-Base interactions energy: -367.393 where: short stacking energy: -181.637 Base-Backbone interact. energy: -0.292 local terms energy: -211.501119 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -356.134318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.134318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.134318 (E_RNA) where: Base-Base interactions energy: -185.191 where: short stacking energy: -94.104 Base-Backbone interact. energy: 0.448 local terms energy: -171.391409 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -8.264 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -250.537216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.537216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.537216 (E_RNA) where: Base-Base interactions energy: -89.701 where: short stacking energy: -57.307 Base-Backbone interact. energy: -0.187 local terms energy: -160.648789 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: 1.845 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: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -217.834553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.834553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.834553 (E_RNA) where: Base-Base interactions energy: -79.705 where: short stacking energy: -52.368 Base-Backbone interact. energy: -0.970 local terms energy: -137.159439 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: 10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -881.439663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.439663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.439663 (E_RNA) where: Base-Base interactions energy: -597.969 where: short stacking energy: -253.814 Base-Backbone interact. energy: -2.469 local terms energy: -281.001200 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -59.332 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -80.932 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: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -838.807066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.807066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.807066 (E_RNA) where: Base-Base interactions energy: -572.649 where: short stacking energy: -257.422 Base-Backbone interact. energy: -1.024 local terms energy: -265.133626 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: 0.000 (S_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: 91 Temperature: 1.000000 Total energy: -790.535103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.535103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.535103 (E_RNA) where: Base-Base interactions energy: -515.386 where: short stacking energy: -231.878 Base-Backbone interact. energy: -1.637 local terms energy: -273.512300 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -71.415 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: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -743.029583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.029583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.029583 (E_RNA) where: Base-Base interactions energy: -510.657 where: short stacking energy: -205.503 Base-Backbone interact. energy: 1.298 local terms energy: -233.670947 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -57.565 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -664.660030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.660030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.660030 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -189.500 Base-Backbone interact. energy: -1.190 local terms energy: -221.518780 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -44.867 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: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -609.152168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.152168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.152168 (E_RNA) where: Base-Base interactions energy: -385.388 where: short stacking energy: -179.487 Base-Backbone interact. energy: -1.418 local terms energy: -222.345769 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -577.411412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.411412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.411412 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -173.288 Base-Backbone interact. energy: 2.267 local terms energy: -196.943922 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -44.389 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -259.094384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.094384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.094384 (E_RNA) where: Base-Base interactions energy: -106.321 where: short stacking energy: -96.036 Base-Backbone interact. energy: 1.196 local terms energy: -153.968657 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -2.215 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -329.860122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.860122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.860122 (E_RNA) where: Base-Base interactions energy: -186.143 where: short stacking energy: -110.310 Base-Backbone interact. energy: 0.660 local terms energy: -144.376962 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -10.630 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: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -233.224374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.224374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.224374 (E_RNA) where: Base-Base interactions energy: -88.296 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.608 local terms energy: -144.320244 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -883.344150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.344150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.344150 (E_RNA) where: Base-Base interactions energy: -602.674 where: short stacking energy: -247.295 Base-Backbone interact. energy: -2.419 local terms energy: -278.251604 where: bonds (distance) C4'-P energy: -56.474 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -69.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -850.512337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.512337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.512337 (E_RNA) where: Base-Base interactions energy: -582.992 where: short stacking energy: -258.932 Base-Backbone interact. energy: -1.409 local terms energy: -266.110692 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -81.034 Dist. restrs. and SS energy: 0.000 (S_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: 92 Temperature: 1.000000 Total energy: -767.217656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.217656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.217656 (E_RNA) where: Base-Base interactions energy: -504.210 where: short stacking energy: -215.989 Base-Backbone interact. energy: -0.795 local terms energy: -262.212733 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -67.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -728.044409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.044409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.044409 (E_RNA) where: Base-Base interactions energy: -484.533 where: short stacking energy: -226.714 Base-Backbone interact. energy: -1.121 local terms energy: -242.389870 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -66.289 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: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -672.158942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.158942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.158942 (E_RNA) where: Base-Base interactions energy: -446.297 where: short stacking energy: -210.795 Base-Backbone interact. energy: -0.104 local terms energy: -225.758276 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -52.934 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: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -615.916232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.916232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.916232 (E_RNA) where: Base-Base interactions energy: -411.949 where: short stacking energy: -174.250 Base-Backbone interact. energy: 2.177 local terms energy: -206.144964 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -584.320216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.320216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.320216 (E_RNA) where: Base-Base interactions energy: -380.843 where: short stacking energy: -162.623 Base-Backbone interact. energy: 4.372 local terms energy: -207.849295 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -41.503 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -237.435018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.435018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.435018 (E_RNA) where: Base-Base interactions energy: -74.872 where: short stacking energy: -73.128 Base-Backbone interact. energy: -0.299 local terms energy: -162.263215 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: 7.657 Dist. restrs. and SS energy: 0.000 (S_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: 92 Temperature: 1.300000 Total energy: -300.806052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.806052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.806052 (E_RNA) where: Base-Base interactions energy: -149.243 where: short stacking energy: -91.652 Base-Backbone interact. energy: -1.265 local terms energy: -150.298116 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -11.712 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: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -222.005221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.005221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.005221 (E_RNA) where: Base-Base interactions energy: -109.336 where: short stacking energy: -61.389 Base-Backbone interact. energy: 2.004 local terms energy: -114.673593 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: 17.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -880.507843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.507843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.507843 (E_RNA) where: Base-Base interactions energy: -598.425 where: short stacking energy: -255.135 Base-Backbone interact. energy: -1.323 local terms energy: -280.759835 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -64.411 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -79.180 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: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -862.339994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.339994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.339994 (E_RNA) where: Base-Base interactions energy: -584.836 where: short stacking energy: -256.810 Base-Backbone interact. energy: -1.159 local terms energy: -276.344943 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -78.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -771.611226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.611226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.611226 (E_RNA) where: Base-Base interactions energy: -526.382 where: short stacking energy: -229.532 Base-Backbone interact. energy: 1.684 local terms energy: -246.912532 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -64.481 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: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -718.413149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.413149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.413149 (E_RNA) where: Base-Base interactions energy: -493.714 where: short stacking energy: -205.078 Base-Backbone interact. energy: -0.425 local terms energy: -224.274296 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -55.256 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -702.955933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.955933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.955933 (E_RNA) where: Base-Base interactions energy: -466.031 where: short stacking energy: -216.883 Base-Backbone interact. energy: -0.877 local terms energy: -236.047780 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -624.873466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.873466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.873466 (E_RNA) where: Base-Base interactions energy: -393.800 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.695 local terms energy: -230.378441 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -581.907331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.907331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.907331 (E_RNA) where: Base-Base interactions energy: -371.179 where: short stacking energy: -169.864 Base-Backbone interact. energy: -1.628 local terms energy: -209.099872 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -43.327 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -365.167877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.167877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.167877 (E_RNA) where: Base-Base interactions energy: -199.287 where: short stacking energy: -118.723 Base-Backbone interact. energy: -1.485 local terms energy: -164.396605 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -12.653 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -242.730465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.730465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.730465 (E_RNA) where: Base-Base interactions energy: -77.555 where: short stacking energy: -77.524 Base-Backbone interact. energy: 3.874 local terms energy: -169.049879 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -6.171 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: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -212.588720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.588720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.588720 (E_RNA) where: Base-Base interactions energy: -72.811 where: short stacking energy: -65.745 Base-Backbone interact. energy: 1.477 local terms energy: -141.254291 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: 7.056 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: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -875.192663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.192663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.192663 (E_RNA) where: Base-Base interactions energy: -587.912 where: short stacking energy: -250.712 Base-Backbone interact. energy: -0.321 local terms energy: -286.959509 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -76.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -855.588999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.588999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.588999 (E_RNA) where: Base-Base interactions energy: -579.604 where: short stacking energy: -244.564 Base-Backbone interact. energy: -0.336 local terms energy: -275.648726 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -75.399 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: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -739.174622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.174622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.174622 (E_RNA) where: Base-Base interactions energy: -501.316 where: short stacking energy: -208.856 Base-Backbone interact. energy: -1.764 local terms energy: -236.095030 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -59.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -744.468919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.468919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.468919 (E_RNA) where: Base-Base interactions energy: -497.272 where: short stacking energy: -203.957 Base-Backbone interact. energy: -2.164 local terms energy: -245.032748 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -59.177 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: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -731.852706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.852706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.852706 (E_RNA) where: Base-Base interactions energy: -479.767 where: short stacking energy: -214.046 Base-Backbone interact. energy: -1.105 local terms energy: -250.980058 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -58.762 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: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -612.077285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.077285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.077285 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.481 local terms energy: -217.015155 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -42.288 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -588.616531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.616531 (E_RNA) where: Base-Base interactions energy: -378.300 where: short stacking energy: -155.006 Base-Backbone interact. energy: -1.456 local terms energy: -208.860255 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -36.792 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -351.443779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.443779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.443779 (E_RNA) where: Base-Base interactions energy: -184.272 where: short stacking energy: -107.887 Base-Backbone interact. energy: -1.208 local terms energy: -165.963741 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -228.254341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.254341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.254341 (E_RNA) where: Base-Base interactions energy: -80.084 where: short stacking energy: -70.661 Base-Backbone interact. energy: -1.643 local terms energy: -146.527794 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: 4.670 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: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -228.194974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.194974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.194974 (E_RNA) where: Base-Base interactions energy: -88.521 where: short stacking energy: -67.475 Base-Backbone interact. energy: -0.650 local terms energy: -139.024172 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: 16.429 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: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -859.535620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.535620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.535620 (E_RNA) where: Base-Base interactions energy: -585.734 where: short stacking energy: -268.637 Base-Backbone interact. energy: -1.558 local terms energy: -272.243358 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -76.751 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -844.938587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.938587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.938587 (E_RNA) where: Base-Base interactions energy: -580.584 where: short stacking energy: -254.094 Base-Backbone interact. energy: -0.409 local terms energy: -263.944976 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -73.099 Dist. restrs. and SS energy: 0.000 (S_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: 95 Temperature: 1.000000 Total energy: -771.884260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.884260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.884260 (E_RNA) where: Base-Base interactions energy: -526.482 where: short stacking energy: -214.252 Base-Backbone interact. energy: 0.607 local terms energy: -246.009606 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -56.672 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: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -710.804591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.804591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.804591 (E_RNA) where: Base-Base interactions energy: -455.301 where: short stacking energy: -196.768 Base-Backbone interact. energy: -1.171 local terms energy: -254.332208 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -55.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -675.692190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.692190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.692190 (E_RNA) where: Base-Base interactions energy: -435.291 where: short stacking energy: -199.054 Base-Backbone interact. energy: -1.456 local terms energy: -238.945172 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -57.495 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -668.738610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.738610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.738610 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -196.462 Base-Backbone interact. energy: 1.376 local terms energy: -233.790762 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -575.853979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.853979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.853979 (E_RNA) where: Base-Base interactions energy: -367.307 where: short stacking energy: -169.854 Base-Backbone interact. energy: 2.300 local terms energy: -210.847079 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -41.506 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -376.890487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.890487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.890487 (E_RNA) where: Base-Base interactions energy: -175.059 where: short stacking energy: -108.685 Base-Backbone interact. energy: -0.773 local terms energy: -201.059246 where: bonds (distance) C4'-P energy: -60.174 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -19.539 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -239.777299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.777299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.777299 (E_RNA) where: Base-Base interactions energy: -76.649 where: short stacking energy: -76.649 Base-Backbone interact. energy: -0.231 local terms energy: -162.896852 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -4.360 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: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -220.941606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.941606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.941606 (E_RNA) where: Base-Base interactions energy: -65.889 where: short stacking energy: -54.431 Base-Backbone interact. energy: 1.045 local terms energy: -156.097897 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: 5.565 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: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -866.001338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.001338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.001338 (E_RNA) where: Base-Base interactions energy: -593.322 where: short stacking energy: -258.428 Base-Backbone interact. energy: -1.295 local terms energy: -271.384854 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -77.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -816.576579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.576579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.576579 (E_RNA) where: Base-Base interactions energy: -553.088 where: short stacking energy: -236.139 Base-Backbone interact. energy: 0.043 local terms energy: -263.531887 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -72.110 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: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -732.199485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.199485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.199485 (E_RNA) where: Base-Base interactions energy: -476.409 where: short stacking energy: -209.713 Base-Backbone interact. energy: -1.076 local terms energy: -254.714598 where: bonds (distance) C4'-P energy: -58.586 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -61.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -748.670447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.670447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.670447 (E_RNA) where: Base-Base interactions energy: -495.596 where: short stacking energy: -216.807 Base-Backbone interact. energy: -1.561 local terms energy: -251.514111 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -66.974 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -677.916521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.916521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.916521 (E_RNA) where: Base-Base interactions energy: -447.181 where: short stacking energy: -206.726 Base-Backbone interact. energy: 0.490 local terms energy: -231.225687 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -64.085 Dist. restrs. and SS energy: 0.000 (S_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: -683.101748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.101748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.101748 (E_RNA) where: Base-Base interactions energy: -443.714 where: short stacking energy: -195.799 Base-Backbone interact. energy: -1.208 local terms energy: -238.180020 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -46.946 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: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -563.437053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.437053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.437053 (E_RNA) where: Base-Base interactions energy: -355.665 where: short stacking energy: -158.426 Base-Backbone interact. energy: 3.602 local terms energy: -211.374973 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -36.204 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -367.944526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.944526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.944526 (E_RNA) where: Base-Base interactions energy: -205.871 where: short stacking energy: -116.122 Base-Backbone interact. energy: -1.695 local terms energy: -160.379047 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -8.439 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: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -256.614913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.614913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.614913 (E_RNA) where: Base-Base interactions energy: -98.136 where: short stacking energy: -80.134 Base-Backbone interact. energy: -0.558 local terms energy: -157.920917 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.000 (S_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: 96 Temperature: 1.350000 Total energy: -238.816234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.816234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.816234 (E_RNA) where: Base-Base interactions energy: -82.176 where: short stacking energy: -46.649 Base-Backbone interact. energy: 0.662 local terms energy: -157.301984 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: 5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -878.710910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.710910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.710910 (E_RNA) where: Base-Base interactions energy: -607.822 where: short stacking energy: -267.974 Base-Backbone interact. energy: -0.449 local terms energy: -270.439972 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -79.719 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: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -770.879446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.879446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.879446 (E_RNA) where: Base-Base interactions energy: -521.644 where: short stacking energy: -210.557 Base-Backbone interact. energy: -0.210 local terms energy: -249.025065 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.000 (S_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: 97 Temperature: 1.000000 Total energy: -800.147624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.147624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.147624 (E_RNA) where: Base-Base interactions energy: -549.545 where: short stacking energy: -243.934 Base-Backbone interact. energy: -1.012 local terms energy: -249.590620 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -70.915 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: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -751.761843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.761843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.761843 (E_RNA) where: Base-Base interactions energy: -493.329 where: short stacking energy: -222.448 Base-Backbone interact. energy: -0.895 local terms energy: -257.538176 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -62.076 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: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -696.237788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.237788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.237788 (E_RNA) where: Base-Base interactions energy: -465.112 where: short stacking energy: -205.495 Base-Backbone interact. energy: 0.949 local terms energy: -232.074615 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -60.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -692.886661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.886661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.886661 (E_RNA) where: Base-Base interactions energy: -459.023 where: short stacking energy: -193.093 Base-Backbone interact. energy: -1.920 local terms energy: -231.943158 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -60.004 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: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -535.987280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.987280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.987280 (E_RNA) where: Base-Base interactions energy: -328.386 where: short stacking energy: -151.427 Base-Backbone interact. energy: -1.124 local terms energy: -206.477249 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -38.189 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: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -367.311474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.311474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.311474 (E_RNA) where: Base-Base interactions energy: -184.052 where: short stacking energy: -117.627 Base-Backbone interact. energy: 0.240 local terms energy: -183.499027 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -20.123 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: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -230.577193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.577193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.577193 (E_RNA) where: Base-Base interactions energy: -91.392 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.403 local terms energy: -138.782193 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: 8.798 Dist. restrs. and SS energy: 0.000 (S_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: 97 Temperature: 1.350000 Total energy: -222.358644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.358644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.358644 (E_RNA) where: Base-Base interactions energy: -72.172 where: short stacking energy: -64.084 Base-Backbone interact. energy: 1.793 local terms energy: -151.979727 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -877.428712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.428712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.428712 (E_RNA) where: Base-Base interactions energy: -598.762 where: short stacking energy: -257.244 Base-Backbone interact. energy: -1.493 local terms energy: -277.174361 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -78.115 Dist. restrs. and SS energy: 0.000 (S_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: 98 Temperature: 0.950000 Total energy: -785.449790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.449790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.449790 (E_RNA) where: Base-Base interactions energy: -519.022 where: short stacking energy: -229.480 Base-Backbone interact. energy: -0.539 local terms energy: -265.888711 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: 0.000 (S_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: 98 Temperature: 1.000000 Total energy: -780.254383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.254383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.254383 (E_RNA) where: Base-Base interactions energy: -528.612 where: short stacking energy: -224.288 Base-Backbone interact. energy: -0.341 local terms energy: -251.301734 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -68.117 Dist. restrs. and SS energy: 0.000 (S_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: 98 Temperature: 1.050000 Total energy: -764.202075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.202075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.202075 (E_RNA) where: Base-Base interactions energy: -523.415 where: short stacking energy: -224.811 Base-Backbone interact. energy: -0.180 local terms energy: -240.607150 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -71.292 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: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -712.363763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.363763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.363763 (E_RNA) where: Base-Base interactions energy: -476.411 where: short stacking energy: -205.981 Base-Backbone interact. energy: -1.398 local terms energy: -234.554423 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -672.839110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.839110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.839110 (E_RNA) where: Base-Base interactions energy: -448.220 where: short stacking energy: -204.622 Base-Backbone interact. energy: -1.505 local terms energy: -223.113656 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -59.219 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: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -493.539082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.539082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.539082 (E_RNA) where: Base-Base interactions energy: -304.332 where: short stacking energy: -126.463 Base-Backbone interact. energy: -2.467 local terms energy: -186.740768 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -25.420 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: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -372.644532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.644532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.644532 (E_RNA) where: Base-Base interactions energy: -190.260 where: short stacking energy: -118.109 Base-Backbone interact. energy: -1.155 local terms energy: -181.229872 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_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: 98 Temperature: 1.300000 Total energy: -231.203526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.203526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.203526 (E_RNA) where: Base-Base interactions energy: -90.167 where: short stacking energy: -73.212 Base-Backbone interact. energy: -0.422 local terms energy: -140.614375 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.000 (S_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: 98 Temperature: 1.350000 Total energy: -216.956437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.956437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.956437 (E_RNA) where: Base-Base interactions energy: -80.895 where: short stacking energy: -67.127 Base-Backbone interact. energy: -1.769 local terms energy: -134.292518 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: 2.177 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: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -875.002123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.002123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.002123 (E_RNA) where: Base-Base interactions energy: -593.066 where: short stacking energy: -257.579 Base-Backbone interact. energy: -0.157 local terms energy: -281.779224 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -80.669 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -770.112884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.112884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.112884 (E_RNA) where: Base-Base interactions energy: -515.004 where: short stacking energy: -213.655 Base-Backbone interact. energy: -1.523 local terms energy: -253.585096 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -61.498 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: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -773.403842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.403842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.403842 (E_RNA) where: Base-Base interactions energy: -539.124 where: short stacking energy: -223.326 Base-Backbone interact. energy: -3.341 local terms energy: -230.938405 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -64.845 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: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -742.490843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.490843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.490843 (E_RNA) where: Base-Base interactions energy: -491.378 where: short stacking energy: -215.886 Base-Backbone interact. energy: 0.204 local terms energy: -251.316248 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -66.459 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: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -736.015972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.015972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.015972 (E_RNA) where: Base-Base interactions energy: -479.051 where: short stacking energy: -214.450 Base-Backbone interact. energy: -0.777 local terms energy: -256.187491 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -67.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -724.546969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.546969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.546969 (E_RNA) where: Base-Base interactions energy: -490.919 where: short stacking energy: -204.813 Base-Backbone interact. energy: -2.420 local terms energy: -231.208243 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -59.944 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: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -507.506428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.506428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.506428 (E_RNA) where: Base-Base interactions energy: -307.623 where: short stacking energy: -142.270 Base-Backbone interact. energy: -1.823 local terms energy: -198.059841 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -31.639 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -370.999400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.999400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.999400 (E_RNA) where: Base-Base interactions energy: -190.430 where: short stacking energy: -107.975 Base-Backbone interact. energy: -0.659 local terms energy: -179.911158 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 0.000 (S_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: 99 Temperature: 1.300000 Total energy: -255.225910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.225910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.225910 (E_RNA) where: Base-Base interactions energy: -94.595 where: short stacking energy: -65.225 Base-Backbone interact. energy: 0.574 local terms energy: -161.204731 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_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: 99 Temperature: 1.350000 Total energy: -211.673759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.673759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.673759 (E_RNA) where: Base-Base interactions energy: -51.889 where: short stacking energy: -33.679 Base-Backbone interact. energy: 2.489 local terms energy: -162.273934 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: 6.389 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -886.817452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.817452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.817452 (E_RNA) where: Base-Base interactions energy: -602.874 where: short stacking energy: -260.307 Base-Backbone interact. energy: -0.775 local terms energy: -283.169199 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -80.898 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -764.750107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.750107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.750107 (E_RNA) where: Base-Base interactions energy: -510.180 where: short stacking energy: -220.083 Base-Backbone interact. energy: -1.254 local terms energy: -253.316455 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -60.421 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: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -783.544532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.544532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.544532 (E_RNA) where: Base-Base interactions energy: -536.456 where: short stacking energy: -215.892 Base-Backbone interact. energy: 0.436 local terms energy: -247.524895 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -61.075 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: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -748.529826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.529826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.529826 (E_RNA) where: Base-Base interactions energy: -516.444 where: short stacking energy: -217.973 Base-Backbone interact. energy: -2.751 local terms energy: -229.334500 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -55.289 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: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -718.688837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.688837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.688837 (E_RNA) where: Base-Base interactions energy: -485.530 where: short stacking energy: -212.583 Base-Backbone interact. energy: 0.349 local terms energy: -233.508762 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -64.287 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: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -704.896825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.896825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.896825 (E_RNA) where: Base-Base interactions energy: -469.474 where: short stacking energy: -211.483 Base-Backbone interact. energy: -0.408 local terms energy: -235.015298 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -476.170083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.170083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.170083 (E_RNA) where: Base-Base interactions energy: -272.092 where: short stacking energy: -123.718 Base-Backbone interact. energy: -1.774 local terms energy: -202.304116 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -25.282 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: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -340.473975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.473975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.473975 (E_RNA) where: Base-Base interactions energy: -176.321 where: short stacking energy: -96.744 Base-Backbone interact. energy: -0.417 local terms energy: -163.736230 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -11.064 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: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -248.660305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.660305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.660305 (E_RNA) where: Base-Base interactions energy: -111.997 where: short stacking energy: -66.320 Base-Backbone interact. energy: -0.310 local terms energy: -136.353806 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: 3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -221.651039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.651039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.651039 (E_RNA) where: Base-Base interactions energy: -79.943 where: short stacking energy: -45.420 Base-Backbone interact. energy: 0.770 local terms energy: -142.477734 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: 6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -874.626973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.626973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.626973 (E_RNA) where: Base-Base interactions energy: -592.092 where: short stacking energy: -261.243 Base-Backbone interact. energy: -0.424 local terms energy: -282.110468 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -84.646 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -798.231814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.231814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.231814 (E_RNA) where: Base-Base interactions energy: -534.763 where: short stacking energy: -235.322 Base-Backbone interact. energy: 0.594 local terms energy: -264.063223 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -780.294136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.294136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.294136 (E_RNA) where: Base-Base interactions energy: -546.748 where: short stacking energy: -218.200 Base-Backbone interact. energy: 0.813 local terms energy: -234.359754 where: bonds (distance) C4'-P energy: -51.494 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -65.858 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: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -760.008960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.008960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.008960 (E_RNA) where: Base-Base interactions energy: -504.531 where: short stacking energy: -204.411 Base-Backbone interact. energy: -0.126 local terms energy: -255.352085 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -63.247 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: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -718.271895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.271895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.271895 (E_RNA) where: Base-Base interactions energy: -466.357 where: short stacking energy: -212.754 Base-Backbone interact. energy: -0.672 local terms energy: -251.242893 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -58.244 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: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -679.908235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.908235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.908235 (E_RNA) where: Base-Base interactions energy: -465.850 where: short stacking energy: -209.964 Base-Backbone interact. energy: -0.391 local terms energy: -213.667308 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -59.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -493.101173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.101173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.101173 (E_RNA) where: Base-Base interactions energy: -295.004 where: short stacking energy: -141.140 Base-Backbone interact. energy: 1.409 local terms energy: -199.506295 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_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: -357.031630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.031630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.031630 (E_RNA) where: Base-Base interactions energy: -184.559 where: short stacking energy: -108.761 Base-Backbone interact. energy: -1.082 local terms energy: -171.390660 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -18.789 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: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -227.609017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.609017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.609017 (E_RNA) where: Base-Base interactions energy: -96.708 where: short stacking energy: -49.395 Base-Backbone interact. energy: -2.209 local terms energy: -128.691346 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: 7.985 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -221.131246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.131246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.131246 (E_RNA) where: Base-Base interactions energy: -72.069 where: short stacking energy: -55.674 Base-Backbone interact. energy: 2.455 local terms energy: -151.517532 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: 3.171 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: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -879.332756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.332756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.332756 (E_RNA) where: Base-Base interactions energy: -596.020 where: short stacking energy: -266.850 Base-Backbone interact. energy: -0.007 local terms energy: -283.305835 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -79.365 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -784.808929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.808929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.808929 (E_RNA) where: Base-Base interactions energy: -531.153 where: short stacking energy: -223.087 Base-Backbone interact. energy: -3.168 local terms energy: -250.488410 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -58.771 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: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -779.395575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.395575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.395575 (E_RNA) where: Base-Base interactions energy: -540.145 where: short stacking energy: -208.681 Base-Backbone interact. energy: -3.706 local terms energy: -235.544283 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -53.863 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: 102 Temperature: 1.050000 Total energy: -794.246564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.246564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.246564 (E_RNA) where: Base-Base interactions energy: -529.557 where: short stacking energy: -216.709 Base-Backbone interact. energy: -1.645 local terms energy: -263.044955 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -65.156 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: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -747.617345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.617345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.617345 (E_RNA) where: Base-Base interactions energy: -503.874 where: short stacking energy: -211.247 Base-Backbone interact. energy: -1.007 local terms energy: -242.736378 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -65.292 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: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -654.964686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.964686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.964686 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -194.731 Base-Backbone interact. energy: 0.134 local terms energy: -237.805873 where: bonds (distance) C4'-P energy: -57.769 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.000 (S_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: -367.858543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.858543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.858543 (E_RNA) where: Base-Base interactions energy: -184.673 where: short stacking energy: -92.409 Base-Backbone interact. energy: -0.487 local terms energy: -182.698017 where: bonds (distance) C4'-P energy: -56.879 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -8.805 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: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -361.776349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.776349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.776349 (E_RNA) where: Base-Base interactions energy: -178.407 where: short stacking energy: -103.223 Base-Backbone interact. energy: 0.106 local terms energy: -183.474999 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.000 (S_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: 102 Temperature: 1.300000 Total energy: -254.281707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.281707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.281707 (E_RNA) where: Base-Base interactions energy: -108.670 where: short stacking energy: -84.319 Base-Backbone interact. energy: -1.043 local terms energy: -144.568948 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: 1.596 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: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -238.830484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.830484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.830484 (E_RNA) where: Base-Base interactions energy: -86.739 where: short stacking energy: -72.632 Base-Backbone interact. energy: -1.730 local terms energy: -150.361133 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: 1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -867.989279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.989279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.989279 (E_RNA) where: Base-Base interactions energy: -596.244 where: short stacking energy: -233.567 Base-Backbone interact. energy: -0.392 local terms energy: -271.352930 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -76.005 Dist. restrs. and SS energy: 0.000 (S_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: 103 Temperature: 0.950000 Total energy: -809.186561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.186561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.186561 (E_RNA) where: Base-Base interactions energy: -563.305 where: short stacking energy: -227.343 Base-Backbone interact. energy: -2.452 local terms energy: -243.428671 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -51.513 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: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -783.422782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.422782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.422782 (E_RNA) where: Base-Base interactions energy: -529.971 where: short stacking energy: -221.578 Base-Backbone interact. energy: -0.442 local terms energy: -253.009687 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -60.519 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: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -781.512457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.512457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.512457 (E_RNA) where: Base-Base interactions energy: -520.871 where: short stacking energy: -231.187 Base-Backbone interact. energy: 1.273 local terms energy: -261.914561 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -74.304 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: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -727.074583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.074583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.074583 (E_RNA) where: Base-Base interactions energy: -497.023 where: short stacking energy: -223.319 Base-Backbone interact. energy: 1.860 local terms energy: -231.911181 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -62.529 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: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -638.788103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.788103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.788103 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -210.145 Base-Backbone interact. energy: 0.427 local terms energy: -211.814286 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -56.661 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -372.468987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.468987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.468987 (E_RNA) where: Base-Base interactions energy: -206.902 where: short stacking energy: -114.208 Base-Backbone interact. energy: 0.452 local terms energy: -166.018212 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -22.261 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -364.500350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.500350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.500350 (E_RNA) where: Base-Base interactions energy: -198.021 where: short stacking energy: -94.440 Base-Backbone interact. energy: 0.021 local terms energy: -166.500359 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_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: 103 Temperature: 1.300000 Total energy: -281.404302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.404302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.404302 (E_RNA) where: Base-Base interactions energy: -137.017 where: short stacking energy: -85.165 Base-Backbone interact. energy: 1.814 local terms energy: -146.201302 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -14.298 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -231.911949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.911949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.911949 (E_RNA) where: Base-Base interactions energy: -78.361 where: short stacking energy: -53.747 Base-Backbone interact. energy: -0.574 local terms energy: -152.976059 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -3.168 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -871.480612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.480612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.480612 (E_RNA) where: Base-Base interactions energy: -589.314 where: short stacking energy: -248.330 Base-Backbone interact. energy: -0.023 local terms energy: -282.144006 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -60.094 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -74.759 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: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -809.059059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.059059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.059059 (E_RNA) where: Base-Base interactions energy: -559.012 where: short stacking energy: -210.194 Base-Backbone interact. energy: 3.308 local terms energy: -253.354772 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -49.024 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: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -798.674220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.674220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.674220 (E_RNA) where: Base-Base interactions energy: -538.444 where: short stacking energy: -239.827 Base-Backbone interact. energy: -0.403 local terms energy: -259.827325 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -68.244 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: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -781.922855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.922855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.922855 (E_RNA) where: Base-Base interactions energy: -527.657 where: short stacking energy: -211.048 Base-Backbone interact. energy: 0.617 local terms energy: -254.883205 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -65.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -695.295196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.295196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.295196 (E_RNA) where: Base-Base interactions energy: -446.856 where: short stacking energy: -207.961 Base-Backbone interact. energy: -1.512 local terms energy: -246.926937 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -611.688941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.688941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.688941 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -204.750 Base-Backbone interact. energy: 0.563 local terms energy: -200.355075 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -46.874 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: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -399.559695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.559695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.559695 (E_RNA) where: Base-Base interactions energy: -225.764 where: short stacking energy: -130.702 Base-Backbone interact. energy: -1.168 local terms energy: -172.627654 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -25.185 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -316.137361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.137361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.137361 (E_RNA) where: Base-Base interactions energy: -157.988 where: short stacking energy: -98.914 Base-Backbone interact. energy: -1.016 local terms energy: -157.133498 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -4.921 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -239.717073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.717073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.717073 (E_RNA) where: Base-Base interactions energy: -85.698 where: short stacking energy: -73.232 Base-Backbone interact. energy: -1.744 local terms energy: -152.275419 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: 2.609 Dist. restrs. and SS energy: 0.000 (S_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: 104 Temperature: 1.350000 Total energy: -241.697810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.697810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.697810 (E_RNA) where: Base-Base interactions energy: -88.841 where: short stacking energy: -57.213 Base-Backbone interact. energy: 2.520 local terms energy: -155.376081 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: 0.017 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: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -876.815198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.815198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.815198 (E_RNA) where: Base-Base interactions energy: -596.004 where: short stacking energy: -249.100 Base-Backbone interact. energy: 0.755 local terms energy: -281.566038 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -60.860 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -84.843 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: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -870.553544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.553544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.553544 (E_RNA) where: Base-Base interactions energy: -591.929 where: short stacking energy: -252.758 Base-Backbone interact. energy: 0.400 local terms energy: -279.024658 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -72.220 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -794.426232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.426232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.426232 (E_RNA) where: Base-Base interactions energy: -533.225 where: short stacking energy: -225.935 Base-Backbone interact. energy: -1.320 local terms energy: -259.881402 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -62.065 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -777.777427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.777427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.777427 (E_RNA) where: Base-Base interactions energy: -534.815 where: short stacking energy: -219.851 Base-Backbone interact. energy: -0.576 local terms energy: -242.386366 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -65.845 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: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -679.415800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.415800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.415800 (E_RNA) where: Base-Base interactions energy: -452.790 where: short stacking energy: -199.232 Base-Backbone interact. energy: 0.278 local terms energy: -226.903820 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -54.411 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: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -628.061652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.061652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.061652 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -186.794 Base-Backbone interact. energy: 1.486 local terms energy: -216.690874 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -47.170 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -392.079918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.079918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.079918 (E_RNA) where: Base-Base interactions energy: -212.606 where: short stacking energy: -116.388 Base-Backbone interact. energy: -0.422 local terms energy: -179.052473 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -19.116 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: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -354.384704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.384704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.384704 (E_RNA) where: Base-Base interactions energy: -195.626 where: short stacking energy: -90.821 Base-Backbone interact. energy: 1.911 local terms energy: -160.669413 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -13.077 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: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -236.314855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.314855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.314855 (E_RNA) where: Base-Base interactions energy: -76.999 where: short stacking energy: -67.573 Base-Backbone interact. energy: -0.857 local terms energy: -158.459277 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_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: 105 Temperature: 1.350000 Total energy: -210.295927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.295927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.295927 (E_RNA) where: Base-Base interactions energy: -66.385 where: short stacking energy: -51.397 Base-Backbone interact. energy: -1.470 local terms energy: -142.441048 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: 3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -867.581297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.581297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.581297 (E_RNA) where: Base-Base interactions energy: -578.299 where: short stacking energy: -253.826 Base-Backbone interact. energy: -1.687 local terms energy: -287.595135 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -84.289 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -875.325938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.325938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.325938 (E_RNA) where: Base-Base interactions energy: -598.075 where: short stacking energy: -258.448 Base-Backbone interact. energy: -0.418 local terms energy: -276.833657 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -78.168 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: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -788.859013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.859013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.859013 (E_RNA) where: Base-Base interactions energy: -556.557 where: short stacking energy: -225.290 Base-Backbone interact. energy: -1.348 local terms energy: -230.953479 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -65.739 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: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -777.198599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.198599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.198599 (E_RNA) where: Base-Base interactions energy: -541.708 where: short stacking energy: -222.525 Base-Backbone interact. energy: -0.988 local terms energy: -234.502585 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -55.630 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: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -696.814914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.814914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.814914 (E_RNA) where: Base-Base interactions energy: -469.915 where: short stacking energy: -194.264 Base-Backbone interact. energy: -0.924 local terms energy: -225.976302 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -57.947 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: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -610.627090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.627090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.627090 (E_RNA) where: Base-Base interactions energy: -396.670 where: short stacking energy: -181.634 Base-Backbone interact. energy: -0.435 local terms energy: -213.522278 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.000 (S_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: 106 Temperature: 1.200000 Total energy: -378.716570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.716570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.716570 (E_RNA) where: Base-Base interactions energy: -202.777 where: short stacking energy: -121.109 Base-Backbone interact. energy: -2.028 local terms energy: -173.912201 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -25.078 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -325.557330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.557330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.557330 (E_RNA) where: Base-Base interactions energy: -158.601 where: short stacking energy: -86.665 Base-Backbone interact. energy: -0.597 local terms energy: -166.359242 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -8.224 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: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -230.034198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.034198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.034198 (E_RNA) where: Base-Base interactions energy: -71.835 where: short stacking energy: -55.541 Base-Backbone interact. energy: 1.434 local terms energy: -159.633142 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: 11.227 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -241.707320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.707320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.707320 (E_RNA) where: Base-Base interactions energy: -93.530 where: short stacking energy: -65.808 Base-Backbone interact. energy: 2.616 local terms energy: -150.794029 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: 9.961 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: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -871.123117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.123117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.123117 (E_RNA) where: Base-Base interactions energy: -599.194 where: short stacking energy: -256.698 Base-Backbone interact. energy: 0.553 local terms energy: -272.482878 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -80.737 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: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -876.015995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.015995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.015995 (E_RNA) where: Base-Base interactions energy: -610.687 where: short stacking energy: -260.964 Base-Backbone interact. energy: 1.199 local terms energy: -266.527770 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -77.775 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: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -815.058949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.058949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.058949 (E_RNA) where: Base-Base interactions energy: -579.686 where: short stacking energy: -238.539 Base-Backbone interact. energy: -1.310 local terms energy: -234.062768 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -59.763 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: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -792.420739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.420739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.420739 (E_RNA) where: Base-Base interactions energy: -534.246 where: short stacking energy: -239.107 Base-Backbone interact. energy: -0.517 local terms energy: -257.658355 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -65.805 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: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -698.931261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.931261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.931261 (E_RNA) where: Base-Base interactions energy: -455.090 where: short stacking energy: -216.725 Base-Backbone interact. energy: -0.730 local terms energy: -243.111016 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -620.697272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.697272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.697272 (E_RNA) where: Base-Base interactions energy: -377.477 where: short stacking energy: -186.445 Base-Backbone interact. energy: -0.287 local terms energy: -242.932860 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -53.180 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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -408.466617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.466617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.466617 (E_RNA) where: Base-Base interactions energy: -227.384 where: short stacking energy: -136.981 Base-Backbone interact. energy: 1.726 local terms energy: -182.807912 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -31.951 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -252.221792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.221792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.221792 (E_RNA) where: Base-Base interactions energy: -94.624 where: short stacking energy: -71.150 Base-Backbone interact. energy: 0.440 local terms energy: -158.037688 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: 4.037 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -324.591208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.591208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.591208 (E_RNA) where: Base-Base interactions energy: -161.647 where: short stacking energy: -96.913 Base-Backbone interact. energy: -1.264 local terms energy: -161.680025 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -8.558 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: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -245.570257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.570257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.570257 (E_RNA) where: Base-Base interactions energy: -101.423 where: short stacking energy: -87.328 Base-Backbone interact. energy: -1.897 local terms energy: -142.250610 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -2.402 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -869.584572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.584572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.584572 (E_RNA) where: Base-Base interactions energy: -597.108 where: short stacking energy: -263.194 Base-Backbone interact. energy: -1.165 local terms energy: -271.310955 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -83.525 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: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -880.670774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.670774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.670774 (E_RNA) where: Base-Base interactions energy: -594.562 where: short stacking energy: -259.201 Base-Backbone interact. energy: -0.903 local terms energy: -285.205112 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -84.285 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: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -775.800361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.800361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.800361 (E_RNA) where: Base-Base interactions energy: -536.064 where: short stacking energy: -217.945 Base-Backbone interact. energy: -1.415 local terms energy: -238.320772 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -50.769 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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -792.458858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.458858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.458858 (E_RNA) where: Base-Base interactions energy: -537.809 where: short stacking energy: -216.170 Base-Backbone interact. energy: -0.822 local terms energy: -253.828400 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -690.476617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.476617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.476617 (E_RNA) where: Base-Base interactions energy: -474.409 where: short stacking energy: -211.774 Base-Backbone interact. energy: -1.064 local terms energy: -215.003151 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -60.097 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: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -606.567811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.567811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.567811 (E_RNA) where: Base-Base interactions energy: -370.403 where: short stacking energy: -165.560 Base-Backbone interact. energy: 2.131 local terms energy: -238.295910 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -46.493 tors. eta vs tors. theta energy: -40.999 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -410.468905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.468905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.468905 (E_RNA) where: Base-Base interactions energy: -235.591 where: short stacking energy: -142.601 Base-Backbone interact. energy: -1.071 local terms energy: -173.806588 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -23.706 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -263.711347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.711347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.711347 (E_RNA) where: Base-Base interactions energy: -113.923 where: short stacking energy: -67.638 Base-Backbone interact. energy: -0.210 local terms energy: -149.577756 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: 3.472 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -286.072768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.072768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.072768 (E_RNA) where: Base-Base interactions energy: -140.928 where: short stacking energy: -51.673 Base-Backbone interact. energy: -1.551 local terms energy: -143.593191 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: 13.066 Dist. restrs. and SS energy: 0.000 (S_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: 108 Temperature: 1.350000 Total energy: -200.904201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.904201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.904201 (E_RNA) where: Base-Base interactions energy: -66.102 where: short stacking energy: -39.159 Base-Backbone interact. energy: 4.559 local terms energy: -139.360772 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: 5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -873.139622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.139622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.139622 (E_RNA) where: Base-Base interactions energy: -600.614 where: short stacking energy: -257.842 Base-Backbone interact. energy: -0.186 local terms energy: -272.338874 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -82.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -893.009092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.009092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.009092 (E_RNA) where: Base-Base interactions energy: -617.827 where: short stacking energy: -270.761 Base-Backbone interact. energy: 0.907 local terms energy: -276.089462 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -81.999 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: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -780.398790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.398790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.398790 (E_RNA) where: Base-Base interactions energy: -527.892 where: short stacking energy: -213.539 Base-Backbone interact. energy: -0.893 local terms energy: -251.613698 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -51.869 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: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -799.512568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.512568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.512568 (E_RNA) where: Base-Base interactions energy: -557.371 where: short stacking energy: -225.433 Base-Backbone interact. energy: 1.124 local terms energy: -243.266182 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -66.132 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: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -693.194633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.194633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.194633 (E_RNA) where: Base-Base interactions energy: -462.100 where: short stacking energy: -199.485 Base-Backbone interact. energy: -2.138 local terms energy: -228.956446 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -58.593 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: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -597.012499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012499 (E_RNA) where: Base-Base interactions energy: -386.552 where: short stacking energy: -182.112 Base-Backbone interact. energy: -0.953 local terms energy: -209.507425 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -48.241 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -397.553006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.553006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.553006 (E_RNA) where: Base-Base interactions energy: -217.567 where: short stacking energy: -121.344 Base-Backbone interact. energy: -2.007 local terms energy: -177.978424 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -23.108 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -303.403128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.403128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.403128 (E_RNA) where: Base-Base interactions energy: -161.021 where: short stacking energy: -71.676 Base-Backbone interact. energy: 1.060 local terms energy: -143.442113 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: 4.386 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: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -290.849658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.849658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.849658 (E_RNA) where: Base-Base interactions energy: -152.060 where: short stacking energy: -60.238 Base-Backbone interact. energy: 1.223 local terms energy: -140.012273 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: 9.115 Dist. restrs. and SS energy: 0.000 (S_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: 109 Temperature: 1.350000 Total energy: -216.205785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.205785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.205785 (E_RNA) where: Base-Base interactions energy: -88.709 where: short stacking energy: -45.903 Base-Backbone interact. energy: -0.676 local terms energy: -126.820447 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: 13.612 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: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -950.595211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.595211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.595211 (E_RNA) where: Base-Base interactions energy: -659.711 where: short stacking energy: -286.006 Base-Backbone interact. energy: -1.055 local terms energy: -289.829280 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -85.035 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -864.160715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.160715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.160715 (E_RNA) where: Base-Base interactions energy: -588.871 where: short stacking energy: -270.734 Base-Backbone interact. energy: -0.209 local terms energy: -275.081186 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -84.275 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: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -797.349101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.349101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.349101 (E_RNA) where: Base-Base interactions energy: -541.601 where: short stacking energy: -234.501 Base-Backbone interact. energy: 2.386 local terms energy: -258.134679 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -73.592 Dist. restrs. and SS energy: 0.000 (S_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: 110 Temperature: 1.050000 Total energy: -770.821522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.821522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.821522 (E_RNA) where: Base-Base interactions energy: -556.787 where: short stacking energy: -221.824 Base-Backbone interact. energy: 0.728 local terms energy: -214.763260 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -688.432564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.432564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.432564 (E_RNA) where: Base-Base interactions energy: -456.109 where: short stacking energy: -206.680 Base-Backbone interact. energy: -2.587 local terms energy: -229.737165 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -57.703 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -645.174407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.174407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.174407 (E_RNA) where: Base-Base interactions energy: -416.770 where: short stacking energy: -190.155 Base-Backbone interact. energy: 0.089 local terms energy: -228.493494 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -53.909 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -376.438028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.438028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.438028 (E_RNA) where: Base-Base interactions energy: -209.952 where: short stacking energy: -117.255 Base-Backbone interact. energy: -0.337 local terms energy: -166.148200 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -17.139 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: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -258.728604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.728604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.728604 (E_RNA) where: Base-Base interactions energy: -96.003 where: short stacking energy: -56.212 Base-Backbone interact. energy: 1.665 local terms energy: -164.390700 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -0.688 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: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -327.882364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.882364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.882364 (E_RNA) where: Base-Base interactions energy: -175.087 where: short stacking energy: -87.351 Base-Backbone interact. energy: 0.998 local terms energy: -153.793017 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -10.384 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: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -223.344052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.344052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.344052 (E_RNA) where: Base-Base interactions energy: -95.256 where: short stacking energy: -69.518 Base-Backbone interact. energy: 7.371 local terms energy: -135.459354 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -5.538 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: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -953.821525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.821525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.821525 (E_RNA) where: Base-Base interactions energy: -654.000 where: short stacking energy: -289.989 Base-Backbone interact. energy: 0.349 local terms energy: -300.170494 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -90.138 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: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -830.373888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.373888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.373888 (E_RNA) where: Base-Base interactions energy: -552.984 where: short stacking energy: -234.134 Base-Backbone interact. energy: -0.366 local terms energy: -277.024051 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -73.030 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: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -788.406689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.406689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.406689 (E_RNA) where: Base-Base interactions energy: -549.502 where: short stacking energy: -225.823 Base-Backbone interact. energy: 2.058 local terms energy: -240.962542 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -65.521 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: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -756.175896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.175896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.175896 (E_RNA) where: Base-Base interactions energy: -518.979 where: short stacking energy: -220.463 Base-Backbone interact. energy: -0.565 local terms energy: -236.631667 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -55.467 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: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -697.689725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.689725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.689725 (E_RNA) where: Base-Base interactions energy: -480.990 where: short stacking energy: -206.259 Base-Backbone interact. energy: -0.524 local terms energy: -216.176166 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -53.909 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: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -661.703167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.703167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.703167 (E_RNA) where: Base-Base interactions energy: -449.275 where: short stacking energy: -189.379 Base-Backbone interact. energy: -0.161 local terms energy: -212.267113 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 0.000 (S_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: 111 Temperature: 1.200000 Total energy: -402.508803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.508803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.508803 (E_RNA) where: Base-Base interactions energy: -208.240 where: short stacking energy: -105.886 Base-Backbone interact. energy: -0.826 local terms energy: -193.442892 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -23.382 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: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -364.744655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.744655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.744655 (E_RNA) where: Base-Base interactions energy: -188.611 where: short stacking energy: -99.716 Base-Backbone interact. energy: 0.523 local terms energy: -176.656910 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -23.131 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: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -230.592626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.592626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.592626 (E_RNA) where: Base-Base interactions energy: -80.522 where: short stacking energy: -75.458 Base-Backbone interact. energy: -1.401 local terms energy: -148.669647 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -3.254 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: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -216.380173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.380173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.380173 (E_RNA) where: Base-Base interactions energy: -101.523 where: short stacking energy: -72.476 Base-Backbone interact. energy: 0.440 local terms energy: -115.297605 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: 11.088 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: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -970.958040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.958040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.958040 (E_RNA) where: Base-Base interactions energy: -661.567 where: short stacking energy: -293.102 Base-Backbone interact. energy: -0.421 local terms energy: -308.970863 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -47.309 tors. eta vs tors. theta energy: -93.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -863.076997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.076997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.076997 (E_RNA) where: Base-Base interactions energy: -583.315 where: short stacking energy: -262.325 Base-Backbone interact. energy: -1.826 local terms energy: -277.935446 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -78.879 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: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -819.278111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.278111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.278111 (E_RNA) where: Base-Base interactions energy: -554.103 where: short stacking energy: -227.317 Base-Backbone interact. energy: -0.698 local terms energy: -264.477384 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -64.883 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: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -736.128360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.128360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.128360 (E_RNA) where: Base-Base interactions energy: -497.622 where: short stacking energy: -209.612 Base-Backbone interact. energy: -2.087 local terms energy: -236.419336 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -57.550 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: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -708.364220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.364220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.364220 (E_RNA) where: Base-Base interactions energy: -479.250 where: short stacking energy: -197.927 Base-Backbone interact. energy: 1.505 local terms energy: -230.619764 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: 0.000 (S_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: 112 Temperature: 1.150000 Total energy: -657.674296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.674296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.674296 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -184.531 Base-Backbone interact. energy: -0.635 local terms energy: -237.059749 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -54.611 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: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -402.567894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.567894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.567894 (E_RNA) where: Base-Base interactions energy: -234.927 where: short stacking energy: -128.795 Base-Backbone interact. energy: 0.005 local terms energy: -167.646393 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -26.661 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -349.431499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.431499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.431499 (E_RNA) where: Base-Base interactions energy: -175.185 where: short stacking energy: -96.864 Base-Backbone interact. energy: -1.045 local terms energy: -173.202157 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -6.786 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: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -231.100899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.100899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.100899 (E_RNA) where: Base-Base interactions energy: -83.986 where: short stacking energy: -67.761 Base-Backbone interact. energy: 2.273 local terms energy: -149.387901 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: 5.053 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -231.747225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.747225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.747225 (E_RNA) where: Base-Base interactions energy: -93.301 where: short stacking energy: -65.132 Base-Backbone interact. energy: -1.171 local terms energy: -137.274469 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: 4.413 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: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -955.348507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.348507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.348507 (E_RNA) where: Base-Base interactions energy: -659.437 where: short stacking energy: -288.627 Base-Backbone interact. energy: 0.682 local terms energy: -296.593272 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -89.709 Dist. restrs. and SS energy: 0.000 (S_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: 113 Temperature: 0.950000 Total energy: -832.145352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.145352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.145352 (E_RNA) where: Base-Base interactions energy: -573.078 where: short stacking energy: -224.170 Base-Backbone interact. energy: -2.501 local terms energy: -256.566293 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -67.458 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -861.061454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.061454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.061454 (E_RNA) where: Base-Base interactions energy: -606.748 where: short stacking energy: -264.993 Base-Backbone interact. energy: -0.988 local terms energy: -253.325504 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -85.651 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: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -736.786393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.786393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.786393 (E_RNA) where: Base-Base interactions energy: -510.291 where: short stacking energy: -201.985 Base-Backbone interact. energy: -0.205 local terms energy: -226.290450 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -58.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -714.915702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.915702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.915702 (E_RNA) where: Base-Base interactions energy: -474.242 where: short stacking energy: -206.173 Base-Backbone interact. energy: -0.155 local terms energy: -240.519073 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -62.152 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: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -673.235541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.235541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.235541 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -206.930 Base-Backbone interact. energy: -1.152 local terms energy: -234.688362 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -53.653 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: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -391.248529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.248529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.248529 (E_RNA) where: Base-Base interactions energy: -204.196 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.949 local terms energy: -186.103774 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -60.717 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -27.102 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -358.296393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.296393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.296393 (E_RNA) where: Base-Base interactions energy: -182.423 where: short stacking energy: -111.210 Base-Backbone interact. energy: -0.289 local terms energy: -175.585208 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -11.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -227.263798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.263798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.263798 (E_RNA) where: Base-Base interactions energy: -68.897 where: short stacking energy: -54.526 Base-Backbone interact. energy: -1.690 local terms energy: -156.676619 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: 3.639 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -223.987042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.987042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.987042 (E_RNA) where: Base-Base interactions energy: -80.846 where: short stacking energy: -65.562 Base-Backbone interact. energy: -0.071 local terms energy: -143.070044 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: 0.735 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: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -950.238409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.238409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.238409 (E_RNA) where: Base-Base interactions energy: -656.683 where: short stacking energy: -288.453 Base-Backbone interact. energy: -0.347 local terms energy: -293.208439 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -62.113 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -92.992 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -820.148700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.148700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.148700 (E_RNA) where: Base-Base interactions energy: -562.134 where: short stacking energy: -237.749 Base-Backbone interact. energy: -0.621 local terms energy: -257.393932 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -63.400 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: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -852.920558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.920558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.920558 (E_RNA) where: Base-Base interactions energy: -589.861 where: short stacking energy: -261.138 Base-Backbone interact. energy: 1.412 local terms energy: -264.471612 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -84.887 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: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -762.147345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.147345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.147345 (E_RNA) where: Base-Base interactions energy: -517.916 where: short stacking energy: -217.516 Base-Backbone interact. energy: 0.794 local terms energy: -245.025364 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -688.747049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.747049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.747049 (E_RNA) where: Base-Base interactions energy: -458.467 where: short stacking energy: -197.099 Base-Backbone interact. energy: 2.538 local terms energy: -232.817600 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -50.110 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: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -677.508840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.508840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.508840 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -205.602 Base-Backbone interact. energy: -0.633 local terms energy: -245.024678 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -69.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -435.824037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.824037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.824037 (E_RNA) where: Base-Base interactions energy: -242.119 where: short stacking energy: -119.125 Base-Backbone interact. energy: 1.474 local terms energy: -195.179203 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -26.192 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: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -346.309521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.309521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.309521 (E_RNA) where: Base-Base interactions energy: -197.537 where: short stacking energy: -116.257 Base-Backbone interact. energy: -0.539 local terms energy: -148.232938 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -12.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -242.181638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.181638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.181638 (E_RNA) where: Base-Base interactions energy: -92.812 where: short stacking energy: -78.355 Base-Backbone interact. energy: 1.106 local terms energy: -150.475592 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -1.010 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: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -231.761582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.761582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.761582 (E_RNA) where: Base-Base interactions energy: -77.987 where: short stacking energy: -68.682 Base-Backbone interact. energy: 1.107 local terms energy: -154.880872 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: 2.515 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: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -962.974599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.974599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.974599 (E_RNA) where: Base-Base interactions energy: -661.897 where: short stacking energy: -288.312 Base-Backbone interact. energy: -0.257 local terms energy: -300.820846 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -89.567 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: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -858.625889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.625889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.625889 (E_RNA) where: Base-Base interactions energy: -579.958 where: short stacking energy: -247.277 Base-Backbone interact. energy: -0.809 local terms energy: -277.859206 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -79.600 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: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -796.637923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.637923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.637923 (E_RNA) where: Base-Base interactions energy: -530.445 where: short stacking energy: -234.877 Base-Backbone interact. energy: -2.036 local terms energy: -264.157730 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -72.774 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -755.477528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.477528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.477528 (E_RNA) where: Base-Base interactions energy: -523.066 where: short stacking energy: -200.112 Base-Backbone interact. energy: 1.147 local terms energy: -233.558767 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -51.756 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: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -728.308102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.308102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.308102 (E_RNA) where: Base-Base interactions energy: -491.061 where: short stacking energy: -212.333 Base-Backbone interact. energy: 1.622 local terms energy: -238.868719 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -654.682723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.682723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.682723 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -186.370 Base-Backbone interact. energy: -0.212 local terms energy: -244.881446 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -54.639 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: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -399.840979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.840979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.840979 (E_RNA) where: Base-Base interactions energy: -224.011 where: short stacking energy: -117.943 Base-Backbone interact. energy: 0.106 local terms energy: -175.936542 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -10.848 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -369.634425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.634425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.634425 (E_RNA) where: Base-Base interactions energy: -207.621 where: short stacking energy: -110.559 Base-Backbone interact. energy: 3.942 local terms energy: -165.955339 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -10.459 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: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -233.697668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.697668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.697668 (E_RNA) where: Base-Base interactions energy: -73.477 where: short stacking energy: -67.778 Base-Backbone interact. energy: -0.248 local terms energy: -159.973191 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: 6.741 Dist. restrs. and SS energy: 0.000 (S_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: 115 Temperature: 1.350000 Total energy: -225.324064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.324064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.324064 (E_RNA) where: Base-Base interactions energy: -79.251 where: short stacking energy: -72.379 Base-Backbone interact. energy: 0.491 local terms energy: -146.564254 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: 0.232 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: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -957.670790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.670790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.670790 (E_RNA) where: Base-Base interactions energy: -656.927 where: short stacking energy: -279.744 Base-Backbone interact. energy: -0.271 local terms energy: -300.472299 where: bonds (distance) C4'-P energy: -56.502 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -84.244 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: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -862.072591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.072591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.072591 (E_RNA) where: Base-Base interactions energy: -585.948 where: short stacking energy: -272.575 Base-Backbone interact. energy: -1.018 local terms energy: -275.106352 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -81.623 Dist. restrs. and SS energy: 0.000 (S_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: 116 Temperature: 1.000000 Total energy: -819.342958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.342958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.342958 (E_RNA) where: Base-Base interactions energy: -589.036 where: short stacking energy: -223.094 Base-Backbone interact. energy: -1.077 local terms energy: -229.230360 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -54.234 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: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -776.696673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.696673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.696673 (E_RNA) where: Base-Base interactions energy: -528.190 where: short stacking energy: -236.304 Base-Backbone interact. energy: -2.430 local terms energy: -246.077562 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -68.653 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: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -717.556852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.556852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.556852 (E_RNA) where: Base-Base interactions energy: -482.834 where: short stacking energy: -214.825 Base-Backbone interact. energy: -1.909 local terms energy: -232.813913 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -677.669268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.669268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.669268 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -201.749 Base-Backbone interact. energy: -0.359 local terms energy: -244.628642 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -65.300 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -380.497631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.497631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.497631 (E_RNA) where: Base-Base interactions energy: -200.512 where: short stacking energy: -100.615 Base-Backbone interact. energy: 0.842 local terms energy: -180.827378 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -352.495009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.495009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.495009 (E_RNA) where: Base-Base interactions energy: -185.426 where: short stacking energy: -115.261 Base-Backbone interact. energy: -2.109 local terms energy: -164.960684 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: 0.000 (S_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: 116 Temperature: 1.300000 Total energy: -226.293029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.293029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.293029 (E_RNA) where: Base-Base interactions energy: -74.765 where: short stacking energy: -71.493 Base-Backbone interact. energy: -1.533 local terms energy: -149.994977 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -2.329 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: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -218.506072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.506072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.506072 (E_RNA) where: Base-Base interactions energy: -90.263 where: short stacking energy: -56.352 Base-Backbone interact. energy: -0.803 local terms energy: -127.440375 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: 12.164 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: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -948.204755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.204755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.204755 (E_RNA) where: Base-Base interactions energy: -655.314 where: short stacking energy: -285.204 Base-Backbone interact. energy: -0.135 local terms energy: -292.756033 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -46.980 tors. eta vs tors. theta energy: -86.153 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: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -863.234857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.234857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.234857 (E_RNA) where: Base-Base interactions energy: -588.266 where: short stacking energy: -275.128 Base-Backbone interact. energy: -0.838 local terms energy: -274.131234 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -80.634 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -816.098383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.098383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.098383 (E_RNA) where: Base-Base interactions energy: -573.655 where: short stacking energy: -222.468 Base-Backbone interact. energy: -0.970 local terms energy: -241.473613 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -58.287 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: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -776.098452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.098452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.098452 (E_RNA) where: Base-Base interactions energy: -526.937 where: short stacking energy: -216.924 Base-Backbone interact. energy: -2.228 local terms energy: -246.933318 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -726.048046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.048046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.048046 (E_RNA) where: Base-Base interactions energy: -468.429 where: short stacking energy: -218.107 Base-Backbone interact. energy: -0.977 local terms energy: -256.641723 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -63.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -637.282818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.282818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.282818 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -195.937 Base-Backbone interact. energy: -0.241 local terms energy: -214.987334 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -375.576264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.576264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.576264 (E_RNA) where: Base-Base interactions energy: -208.365 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.662 local terms energy: -166.548829 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -331.709174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.709174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.709174 (E_RNA) where: Base-Base interactions energy: -154.681 where: short stacking energy: -91.138 Base-Backbone interact. energy: 1.781 local terms energy: -178.809694 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: 2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -223.710652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.710652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.710652 (E_RNA) where: Base-Base interactions energy: -77.576 where: short stacking energy: -56.334 Base-Backbone interact. energy: -0.030 local terms energy: -146.104596 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: 7.032 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: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -210.216802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.216802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.216802 (E_RNA) where: Base-Base interactions energy: -60.317 where: short stacking energy: -48.900 Base-Backbone interact. energy: -0.572 local terms energy: -149.327884 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: 11.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -954.543822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.543822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.543822 (E_RNA) where: Base-Base interactions energy: -661.902 where: short stacking energy: -287.793 Base-Backbone interact. energy: -0.734 local terms energy: -291.908156 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -90.180 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -856.334519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.334519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.334519 (E_RNA) where: Base-Base interactions energy: -574.020 where: short stacking energy: -252.820 Base-Backbone interact. energy: -1.443 local terms energy: -280.871920 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -76.290 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: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -816.679869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.679869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.679869 (E_RNA) where: Base-Base interactions energy: -581.487 where: short stacking energy: -222.424 Base-Backbone interact. energy: -1.324 local terms energy: -233.869137 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -63.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -759.894432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.894432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.894432 (E_RNA) where: Base-Base interactions energy: -530.982 where: short stacking energy: -221.593 Base-Backbone interact. energy: 7.314 local terms energy: -236.225872 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -64.734 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: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -692.551610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.551610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.551610 (E_RNA) where: Base-Base interactions energy: -453.036 where: short stacking energy: -215.700 Base-Backbone interact. energy: -0.282 local terms energy: -239.234316 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -60.816 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: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -680.949206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.949206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.949206 (E_RNA) where: Base-Base interactions energy: -444.182 where: short stacking energy: -199.872 Base-Backbone interact. energy: 0.369 local terms energy: -237.136428 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.000 (S_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: 118 Temperature: 1.200000 Total energy: -365.596778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.596778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.596778 (E_RNA) where: Base-Base interactions energy: -201.160 where: short stacking energy: -111.243 Base-Backbone interact. energy: -1.184 local terms energy: -163.252884 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -6.160 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: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -314.316855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.316855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.316855 (E_RNA) where: Base-Base interactions energy: -166.533 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.973 local terms energy: -146.811153 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -7.182 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: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -234.111807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.111807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.111807 (E_RNA) where: Base-Base interactions energy: -89.414 where: short stacking energy: -84.694 Base-Backbone interact. energy: -0.293 local terms energy: -144.404703 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -1.114 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -230.737993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.737993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.737993 (E_RNA) where: Base-Base interactions energy: -98.903 where: short stacking energy: -95.956 Base-Backbone interact. energy: 2.351 local terms energy: -134.185557 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: 1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -964.849286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.849286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.849286 (E_RNA) where: Base-Base interactions energy: -670.987 where: short stacking energy: -285.067 Base-Backbone interact. energy: -0.295 local terms energy: -293.567213 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -87.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -866.994406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.994406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.994406 (E_RNA) where: Base-Base interactions energy: -586.406 where: short stacking energy: -269.290 Base-Backbone interact. energy: 1.702 local terms energy: -282.290382 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -85.196 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: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -835.705110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.705110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.705110 (E_RNA) where: Base-Base interactions energy: -587.877 where: short stacking energy: -214.873 Base-Backbone interact. energy: -0.685 local terms energy: -247.143438 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -63.293 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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -746.247110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.247110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.247110 (E_RNA) where: Base-Base interactions energy: -491.526 where: short stacking energy: -207.645 Base-Backbone interact. energy: -1.446 local terms energy: -253.274634 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -61.342 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: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -693.096890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.096890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.096890 (E_RNA) where: Base-Base interactions energy: -452.566 where: short stacking energy: -209.545 Base-Backbone interact. energy: -0.401 local terms energy: -240.129454 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -664.433266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.433266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.433266 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -189.306 Base-Backbone interact. energy: 3.491 local terms energy: -240.114876 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -60.227 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: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -393.012225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.012225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.012225 (E_RNA) where: Base-Base interactions energy: -206.153 where: short stacking energy: -122.000 Base-Backbone interact. energy: 0.658 local terms energy: -187.517345 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -25.979 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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -331.692856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.692856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.692856 (E_RNA) where: Base-Base interactions energy: -159.182 where: short stacking energy: -98.179 Base-Backbone interact. energy: 6.934 local terms energy: -179.444977 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -14.635 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: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -223.121898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.121898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.121898 (E_RNA) where: Base-Base interactions energy: -94.460 where: short stacking energy: -58.813 Base-Backbone interact. energy: -0.192 local terms energy: -128.469550 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: 8.834 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: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -222.374102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.374102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.374102 (E_RNA) where: Base-Base interactions energy: -90.371 where: short stacking energy: -78.544 Base-Backbone interact. energy: -1.261 local terms energy: -130.742461 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -954.612725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.612725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.612725 (E_RNA) where: Base-Base interactions energy: -653.485 where: short stacking energy: -291.166 Base-Backbone interact. energy: -0.487 local terms energy: -300.640391 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -61.652 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -91.611 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -860.500736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.500736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.500736 (E_RNA) where: Base-Base interactions energy: -585.621 where: short stacking energy: -259.071 Base-Backbone interact. energy: -0.028 local terms energy: -274.851911 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -89.010 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: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -830.735106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.735106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.735106 (E_RNA) where: Base-Base interactions energy: -587.974 where: short stacking energy: -242.534 Base-Backbone interact. energy: -0.773 local terms energy: -241.987565 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -69.297 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: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -749.259155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.259155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.259155 (E_RNA) where: Base-Base interactions energy: -518.873 where: short stacking energy: -218.148 Base-Backbone interact. energy: 0.769 local terms energy: -231.155209 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -57.421 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: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -707.530836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.530836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.530836 (E_RNA) where: Base-Base interactions energy: -469.167 where: short stacking energy: -217.147 Base-Backbone interact. energy: -0.862 local terms energy: -237.502409 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -63.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -634.717676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.717676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.717676 (E_RNA) where: Base-Base interactions energy: -410.607 where: short stacking energy: -183.208 Base-Backbone interact. energy: -0.038 local terms energy: -224.073209 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -48.992 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -333.142681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.142681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.142681 (E_RNA) where: Base-Base interactions energy: -167.382 where: short stacking energy: -92.847 Base-Backbone interact. energy: -0.218 local terms energy: -165.543256 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 0.000 (S_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: 120 Temperature: 1.250000 Total energy: -349.194980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.194980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.194980 (E_RNA) where: Base-Base interactions energy: -193.957 where: short stacking energy: -103.546 Base-Backbone interact. energy: -0.705 local terms energy: -154.532682 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -12.987 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -238.928240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.928240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.928240 (E_RNA) where: Base-Base interactions energy: -93.542 where: short stacking energy: -67.387 Base-Backbone interact. energy: -0.726 local terms energy: -144.660416 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: 2.907 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: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -237.723913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.723913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.723913 (E_RNA) where: Base-Base interactions energy: -98.750 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.976 local terms energy: -137.998057 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: 9.673 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: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -949.050752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.050752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.050752 (E_RNA) where: Base-Base interactions energy: -657.038 where: short stacking energy: -279.956 Base-Backbone interact. energy: -0.421 local terms energy: -291.591074 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -88.399 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: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -851.654579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.654579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.654579 (E_RNA) where: Base-Base interactions energy: -575.295 where: short stacking energy: -247.320 Base-Backbone interact. energy: -0.416 local terms energy: -275.943442 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -78.181 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: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -804.747749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.747749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.747749 (E_RNA) where: Base-Base interactions energy: -542.986 where: short stacking energy: -205.327 Base-Backbone interact. energy: -3.014 local terms energy: -258.747106 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -62.343 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -58.494 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -779.816427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.816427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.816427 (E_RNA) where: Base-Base interactions energy: -542.631 where: short stacking energy: -222.264 Base-Backbone interact. energy: -0.888 local terms energy: -236.297798 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -67.769 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: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -710.203750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.203750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.203750 (E_RNA) where: Base-Base interactions energy: -462.222 where: short stacking energy: -219.017 Base-Backbone interact. energy: -0.853 local terms energy: -247.129246 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -68.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -590.872293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.872293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.872293 (E_RNA) where: Base-Base interactions energy: -388.262 where: short stacking energy: -171.623 Base-Backbone interact. energy: -1.747 local terms energy: -200.863229 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -50.579 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: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -302.597018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.597018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.597018 (E_RNA) where: Base-Base interactions energy: -132.665 where: short stacking energy: -82.175 Base-Backbone interact. energy: 2.447 local terms energy: -172.379021 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.000 (S_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: 121 Temperature: 1.250000 Total energy: -366.737212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.737212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.737212 (E_RNA) where: Base-Base interactions energy: -191.340 where: short stacking energy: -128.266 Base-Backbone interact. energy: 0.946 local terms energy: -176.343509 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -233.889771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.889771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.889771 (E_RNA) where: Base-Base interactions energy: -81.825 where: short stacking energy: -72.057 Base-Backbone interact. energy: 0.463 local terms energy: -152.527770 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: 3.515 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: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -212.171541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.171541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.171541 (E_RNA) where: Base-Base interactions energy: -76.841 where: short stacking energy: -63.023 Base-Backbone interact. energy: -0.986 local terms energy: -134.343919 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: 8.506 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: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -957.517774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.517774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.517774 (E_RNA) where: Base-Base interactions energy: -667.477 where: short stacking energy: -296.678 Base-Backbone interact. energy: -0.240 local terms energy: -289.800550 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -90.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -861.201672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.201672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.201672 (E_RNA) where: Base-Base interactions energy: -573.108 where: short stacking energy: -256.671 Base-Backbone interact. energy: -0.132 local terms energy: -287.961440 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -78.899 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: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -811.163819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.163819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.163819 (E_RNA) where: Base-Base interactions energy: -569.851 where: short stacking energy: -230.652 Base-Backbone interact. energy: -2.618 local terms energy: -238.695197 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -62.077 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: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -768.372593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.372593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.372593 (E_RNA) where: Base-Base interactions energy: -522.509 where: short stacking energy: -218.666 Base-Backbone interact. energy: 4.117 local terms energy: -249.980531 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -67.098 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: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -704.126242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.126242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.126242 (E_RNA) where: Base-Base interactions energy: -453.716 where: short stacking energy: -216.080 Base-Backbone interact. energy: -0.350 local terms energy: -250.060313 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -67.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -589.669994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.669994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.669994 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -175.307 Base-Backbone interact. energy: 2.880 local terms energy: -209.476492 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -46.769 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: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -373.929100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.929100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.929100 (E_RNA) where: Base-Base interactions energy: -191.496 where: short stacking energy: -110.874 Base-Backbone interact. energy: -1.534 local terms energy: -180.898929 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -328.648388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.648388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.648388 (E_RNA) where: Base-Base interactions energy: -160.912 where: short stacking energy: -91.564 Base-Backbone interact. energy: -1.530 local terms energy: -166.205573 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_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: 122 Temperature: 1.300000 Total energy: -226.966122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.966122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.966122 (E_RNA) where: Base-Base interactions energy: -62.959 where: short stacking energy: -58.361 Base-Backbone interact. energy: 3.508 local terms energy: -167.515124 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: 5.691 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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -235.725426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.725426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.725426 (E_RNA) where: Base-Base interactions energy: -87.176 where: short stacking energy: -80.377 Base-Backbone interact. energy: -0.498 local terms energy: -148.050472 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: 5.523 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: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -959.361419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.361419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.361419 (E_RNA) where: Base-Base interactions energy: -660.096 where: short stacking energy: -292.997 Base-Backbone interact. energy: -0.781 local terms energy: -298.484223 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -64.897 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -83.906 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: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -863.737900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.737900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.737900 (E_RNA) where: Base-Base interactions energy: -589.039 where: short stacking energy: -254.083 Base-Backbone interact. energy: -0.139 local terms energy: -274.559300 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -76.186 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: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -845.785156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.785156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.785156 (E_RNA) where: Base-Base interactions energy: -586.964 where: short stacking energy: -239.714 Base-Backbone interact. energy: -2.031 local terms energy: -256.790075 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -68.247 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: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -784.543487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.543487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.543487 (E_RNA) where: Base-Base interactions energy: -546.012 where: short stacking energy: -221.529 Base-Backbone interact. energy: -2.546 local terms energy: -235.985156 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -66.596 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -721.332010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.332010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.332010 (E_RNA) where: Base-Base interactions energy: -480.907 where: short stacking energy: -208.961 Base-Backbone interact. energy: -1.102 local terms energy: -239.322820 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -62.567 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -568.850509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.850509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.850509 (E_RNA) where: Base-Base interactions energy: -359.835 where: short stacking energy: -175.008 Base-Backbone interact. energy: -1.937 local terms energy: -207.079012 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.000 (S_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: 123 Temperature: 1.200000 Total energy: -374.001489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.001489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.001489 (E_RNA) where: Base-Base interactions energy: -181.936 where: short stacking energy: -112.390 Base-Backbone interact. energy: -1.963 local terms energy: -190.102707 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -14.887 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: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -234.117671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.117671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.117671 (E_RNA) where: Base-Base interactions energy: -84.165 where: short stacking energy: -64.943 Base-Backbone interact. energy: -0.905 local terms energy: -149.047940 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: 10.279 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: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -297.587245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.587245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.587245 (E_RNA) where: Base-Base interactions energy: -130.440 where: short stacking energy: -88.279 Base-Backbone interact. energy: -0.417 local terms energy: -166.730305 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -13.401 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: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -210.146465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.146465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.146465 (E_RNA) where: Base-Base interactions energy: -76.623 where: short stacking energy: -66.209 Base-Backbone interact. energy: -1.112 local terms energy: -132.410871 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: 11.251 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: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -960.363018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.363018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.363018 (E_RNA) where: Base-Base interactions energy: -663.573 where: short stacking energy: -285.876 Base-Backbone interact. energy: -0.119 local terms energy: -296.670335 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -90.688 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: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -868.367239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.367239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.367239 (E_RNA) where: Base-Base interactions energy: -590.757 where: short stacking energy: -254.855 Base-Backbone interact. energy: 0.138 local terms energy: -277.747842 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -82.284 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: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -820.701523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.701523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.701523 (E_RNA) where: Base-Base interactions energy: -567.302 where: short stacking energy: -228.110 Base-Backbone interact. energy: -1.464 local terms energy: -251.935304 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -63.909 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -795.738456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.738456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.738456 (E_RNA) where: Base-Base interactions energy: -540.905 where: short stacking energy: -211.889 Base-Backbone interact. energy: 0.506 local terms energy: -255.338873 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -66.335 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: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -704.053377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.053377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.053377 (E_RNA) where: Base-Base interactions energy: -459.123 where: short stacking energy: -203.453 Base-Backbone interact. energy: -0.486 local terms energy: -244.445110 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -59.829 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: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -601.689229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.689229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.689229 (E_RNA) where: Base-Base interactions energy: -383.984 where: short stacking energy: -172.909 Base-Backbone interact. energy: -1.086 local terms energy: -216.619438 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.000 (S_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: 124 Temperature: 1.200000 Total energy: -373.698517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.698517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.698517 (E_RNA) where: Base-Base interactions energy: -192.730 where: short stacking energy: -122.643 Base-Backbone interact. energy: -1.106 local terms energy: -179.862763 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -22.161 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: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -248.706928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.706928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.706928 (E_RNA) where: Base-Base interactions energy: -80.191 where: short stacking energy: -66.236 Base-Backbone interact. energy: -0.151 local terms energy: -168.365413 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -6.180 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -239.521638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.521638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.521638 (E_RNA) where: Base-Base interactions energy: -82.353 where: short stacking energy: -65.913 Base-Backbone interact. energy: -1.012 local terms energy: -156.156266 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: 6.225 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: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -295.891443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.891443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.891443 (E_RNA) where: Base-Base interactions energy: -163.539 where: short stacking energy: -100.165 Base-Backbone interact. energy: -1.245 local terms energy: -131.107114 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -7.888 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: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -964.339271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.339271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.339271 (E_RNA) where: Base-Base interactions energy: -664.894 where: short stacking energy: -290.386 Base-Backbone interact. energy: -1.170 local terms energy: -298.275942 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -93.450 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: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -878.163208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.163208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.163208 (E_RNA) where: Base-Base interactions energy: -610.214 where: short stacking energy: -268.687 Base-Backbone interact. energy: -0.638 local terms energy: -267.311026 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -84.457 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: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -806.453299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.453299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.453299 (E_RNA) where: Base-Base interactions energy: -563.848 where: short stacking energy: -232.639 Base-Backbone interact. energy: 2.881 local terms energy: -245.485818 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -66.332 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -805.701652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.701652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.701652 (E_RNA) where: Base-Base interactions energy: -567.344 where: short stacking energy: -230.819 Base-Backbone interact. energy: -1.717 local terms energy: -236.640734 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -63.470 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -738.244030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.244030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.244030 (E_RNA) where: Base-Base interactions energy: -483.436 where: short stacking energy: -218.541 Base-Backbone interact. energy: -1.126 local terms energy: -253.682087 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -67.725 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: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -698.662801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.662801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.662801 (E_RNA) where: Base-Base interactions energy: -463.579 where: short stacking energy: -207.679 Base-Backbone interact. energy: -1.337 local terms energy: -233.747457 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -69.314 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: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -448.138948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.138948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.138948 (E_RNA) where: Base-Base interactions energy: -260.120 where: short stacking energy: -136.944 Base-Backbone interact. energy: 0.158 local terms energy: -188.177188 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_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: 125 Temperature: 1.250000 Total energy: -246.764296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.764296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.764296 (E_RNA) where: Base-Base interactions energy: -114.170 where: short stacking energy: -68.159 Base-Backbone interact. energy: -0.316 local terms energy: -132.278858 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: 14.544 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: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -250.780443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.780443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.780443 (E_RNA) where: Base-Base interactions energy: -85.212 where: short stacking energy: -70.699 Base-Backbone interact. energy: -1.564 local terms energy: -164.004348 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -0.677 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: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -282.438929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.438929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.438929 (E_RNA) where: Base-Base interactions energy: -117.327 where: short stacking energy: -79.538 Base-Backbone interact. energy: 0.479 local terms energy: -165.591240 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: 3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -961.876947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.876947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.876947 (E_RNA) where: Base-Base interactions energy: -663.392 where: short stacking energy: -287.999 Base-Backbone interact. energy: -0.552 local terms energy: -297.933188 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -90.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -872.737897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.737897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.737897 (E_RNA) where: Base-Base interactions energy: -600.627 where: short stacking energy: -255.617 Base-Backbone interact. energy: -0.109 local terms energy: -272.001875 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -80.043 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: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -831.590354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.590354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.590354 (E_RNA) where: Base-Base interactions energy: -564.283 where: short stacking energy: -229.504 Base-Backbone interact. energy: -2.218 local terms energy: -265.089382 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -778.425849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.425849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.425849 (E_RNA) where: Base-Base interactions energy: -529.147 where: short stacking energy: -200.316 Base-Backbone interact. energy: -0.370 local terms energy: -248.908530 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 0.000 (S_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: 126 Temperature: 1.100000 Total energy: -720.832211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.832211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.832211 (E_RNA) where: Base-Base interactions energy: -474.068 where: short stacking energy: -213.350 Base-Backbone interact. energy: -1.538 local terms energy: -245.226150 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -645.761639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.761639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.761639 (E_RNA) where: Base-Base interactions energy: -422.099 where: short stacking energy: -200.281 Base-Backbone interact. energy: -1.124 local terms energy: -222.538408 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -55.729 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -437.755318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.755318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.755318 (E_RNA) where: Base-Base interactions energy: -248.199 where: short stacking energy: -141.446 Base-Backbone interact. energy: -1.224 local terms energy: -188.331714 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -28.013 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: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -252.059997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.059997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.059997 (E_RNA) where: Base-Base interactions energy: -82.321 where: short stacking energy: -78.335 Base-Backbone interact. energy: 0.769 local terms energy: -170.507769 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -10.361 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: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -246.491976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.491976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.491976 (E_RNA) where: Base-Base interactions energy: -72.194 where: short stacking energy: -69.257 Base-Backbone interact. energy: -1.126 local terms energy: -173.171991 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -2.318 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: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -251.703062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.703062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.703062 (E_RNA) where: Base-Base interactions energy: -101.811 where: short stacking energy: -73.987 Base-Backbone interact. energy: -0.255 local terms energy: -149.637502 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -15.295 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: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -977.446694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.446694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.446694 (E_RNA) where: Base-Base interactions energy: -671.753 where: short stacking energy: -291.587 Base-Backbone interact. energy: -0.732 local terms energy: -304.961379 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -61.702 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -90.639 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: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -863.462020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.462020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.462020 (E_RNA) where: Base-Base interactions energy: -576.195 where: short stacking energy: -254.428 Base-Backbone interact. energy: -0.158 local terms energy: -287.108874 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -59.872 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -78.804 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -811.727135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.727135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.727135 (E_RNA) where: Base-Base interactions energy: -563.824 where: short stacking energy: -232.037 Base-Backbone interact. energy: -1.633 local terms energy: -246.270188 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -69.191 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: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -780.213995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.213995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.213995 (E_RNA) where: Base-Base interactions energy: -532.544 where: short stacking energy: -210.866 Base-Backbone interact. energy: -1.104 local terms energy: -246.565413 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: 0.000 (S_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: 127 Temperature: 1.100000 Total energy: -737.421529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.421529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.421529 (E_RNA) where: Base-Base interactions energy: -491.912 where: short stacking energy: -225.604 Base-Backbone interact. energy: 1.048 local terms energy: -246.557622 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -617.417359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.417359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.417359 (E_RNA) where: Base-Base interactions energy: -389.234 where: short stacking energy: -177.553 Base-Backbone interact. energy: -0.115 local terms energy: -228.068687 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -52.604 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -478.011452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.011452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.011452 (E_RNA) where: Base-Base interactions energy: -270.768 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.179 local terms energy: -207.064575 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -238.858433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.858433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.858433 (E_RNA) where: Base-Base interactions energy: -87.640 where: short stacking energy: -78.858 Base-Backbone interact. energy: -0.524 local terms energy: -150.694487 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -1.829 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -224.714770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.714770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.714770 (E_RNA) where: Base-Base interactions energy: -71.174 where: short stacking energy: -61.271 Base-Backbone interact. energy: -0.918 local terms energy: -152.622833 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: 4.017 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: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -200.211300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.211300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.211300 (E_RNA) where: Base-Base interactions energy: -63.355 where: short stacking energy: -55.070 Base-Backbone interact. energy: 0.426 local terms energy: -137.281720 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: 5.097 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: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -955.982057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.982057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.982057 (E_RNA) where: Base-Base interactions energy: -651.676 where: short stacking energy: -286.055 Base-Backbone interact. energy: -0.469 local terms energy: -303.836370 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -64.977 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -90.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -877.019341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.019341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.019341 (E_RNA) where: Base-Base interactions energy: -607.171 where: short stacking energy: -262.470 Base-Backbone interact. energy: 0.207 local terms energy: -270.055603 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -83.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -841.039074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.039074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.039074 (E_RNA) where: Base-Base interactions energy: -578.599 where: short stacking energy: -228.922 Base-Backbone interact. energy: -1.756 local terms energy: -260.684181 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -72.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -799.318528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.318528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.318528 (E_RNA) where: Base-Base interactions energy: -540.193 where: short stacking energy: -235.204 Base-Backbone interact. energy: -2.075 local terms energy: -257.050871 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -69.633 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -713.282670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.282670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.282670 (E_RNA) where: Base-Base interactions energy: -471.535 where: short stacking energy: -207.574 Base-Backbone interact. energy: -0.384 local terms energy: -241.362945 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -63.987 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -613.414795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.414795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.414795 (E_RNA) where: Base-Base interactions energy: -380.609 where: short stacking energy: -183.418 Base-Backbone interact. energy: -1.701 local terms energy: -231.105238 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -55.270 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -465.403215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.403215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.403215 (E_RNA) where: Base-Base interactions energy: -274.023 where: short stacking energy: -130.675 Base-Backbone interact. energy: 1.078 local terms energy: -192.458601 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -33.663 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: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -248.416526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.416526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.416526 (E_RNA) where: Base-Base interactions energy: -85.205 where: short stacking energy: -80.251 Base-Backbone interact. energy: 1.709 local terms energy: -164.920493 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 0.000 (S_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: 128 Temperature: 1.300000 Total energy: -273.483487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.483487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.483487 (E_RNA) where: Base-Base interactions energy: -153.498 where: short stacking energy: -94.943 Base-Backbone interact. energy: 3.837 local terms energy: -123.822784 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: 8.821 Dist. restrs. and SS energy: 0.000 (S_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: 128 Temperature: 1.350000 Total energy: -213.346755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.346755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.346755 (E_RNA) where: Base-Base interactions energy: -72.033 where: short stacking energy: -49.388 Base-Backbone interact. energy: -0.713 local terms energy: -140.600469 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: 11.629 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: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -959.716871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.716871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.716871 (E_RNA) where: Base-Base interactions energy: -669.285 where: short stacking energy: -278.103 Base-Backbone interact. energy: -0.060 local terms energy: -290.371634 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -85.185 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: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -862.662640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.662640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.662640 (E_RNA) where: Base-Base interactions energy: -579.153 where: short stacking energy: -250.741 Base-Backbone interact. energy: -0.036 local terms energy: -283.473883 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -77.974 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -825.246740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.246740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.246740 (E_RNA) where: Base-Base interactions energy: -573.840 where: short stacking energy: -236.855 Base-Backbone interact. energy: -2.152 local terms energy: -249.255424 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -71.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -784.471734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.471734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.471734 (E_RNA) where: Base-Base interactions energy: -528.181 where: short stacking energy: -210.973 Base-Backbone interact. energy: -0.628 local terms energy: -255.663340 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -66.281 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: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -733.191040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.191040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.191040 (E_RNA) where: Base-Base interactions energy: -483.218 where: short stacking energy: -216.697 Base-Backbone interact. energy: -1.134 local terms energy: -248.838428 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -62.614 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -583.831101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.831101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.831101 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -172.500 Base-Backbone interact. energy: 0.408 local terms energy: -207.843923 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -40.853 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -427.168199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.168199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.168199 (E_RNA) where: Base-Base interactions energy: -238.063 where: short stacking energy: -122.240 Base-Backbone interact. energy: -0.246 local terms energy: -188.859617 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -31.894 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -283.305587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.305587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.305587 (E_RNA) where: Base-Base interactions energy: -118.339 where: short stacking energy: -75.533 Base-Backbone interact. energy: -0.372 local terms energy: -164.594774 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -235.136565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.136565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.136565 (E_RNA) where: Base-Base interactions energy: -88.981 where: short stacking energy: -65.372 Base-Backbone interact. energy: 2.930 local terms energy: -149.085237 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: 3.374 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: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -232.634960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.634960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.634960 (E_RNA) where: Base-Base interactions energy: -78.993 where: short stacking energy: -63.611 Base-Backbone interact. energy: -1.319 local terms energy: -152.323109 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -948.066431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.066431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.066431 (E_RNA) where: Base-Base interactions energy: -662.471 where: short stacking energy: -282.828 Base-Backbone interact. energy: -0.353 local terms energy: -285.242301 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -88.490 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: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -867.450814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.450814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.450814 (E_RNA) where: Base-Base interactions energy: -587.886 where: short stacking energy: -240.030 Base-Backbone interact. energy: -1.939 local terms energy: -277.624897 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -77.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -795.140102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.140102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.140102 (E_RNA) where: Base-Base interactions energy: -537.138 where: short stacking energy: -217.140 Base-Backbone interact. energy: 1.034 local terms energy: -259.036206 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -57.627 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -768.624627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.624627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.624627 (E_RNA) where: Base-Base interactions energy: -523.796 where: short stacking energy: -206.424 Base-Backbone interact. energy: -2.578 local terms energy: -242.250933 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -754.276642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.276642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.276642 (E_RNA) where: Base-Base interactions energy: -507.310 where: short stacking energy: -213.735 Base-Backbone interact. energy: -0.472 local terms energy: -246.494921 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -66.375 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: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -581.963271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963271 (E_RNA) where: Base-Base interactions energy: -361.153 where: short stacking energy: -166.081 Base-Backbone interact. energy: -1.054 local terms energy: -219.755732 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -45.675 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: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -406.836748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.836748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.836748 (E_RNA) where: Base-Base interactions energy: -222.065 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.548 local terms energy: -184.223670 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -337.932434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.932434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.932434 (E_RNA) where: Base-Base interactions energy: -147.465 where: short stacking energy: -103.226 Base-Backbone interact. energy: 1.385 local terms energy: -191.851758 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -19.922 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -232.135189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.135189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.135189 (E_RNA) where: Base-Base interactions energy: -95.261 where: short stacking energy: -63.557 Base-Backbone interact. energy: -1.248 local terms energy: -135.626032 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: 10.744 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: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -263.268711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.268711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.268711 (E_RNA) where: Base-Base interactions energy: -110.129 where: short stacking energy: -69.774 Base-Backbone interact. energy: -0.890 local terms energy: -152.249961 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -0.888 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: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -952.629159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.629159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.629159 (E_RNA) where: Base-Base interactions energy: -659.058 where: short stacking energy: -285.261 Base-Backbone interact. energy: -0.356 local terms energy: -293.215156 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -90.122 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -869.813906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.813906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.813906 (E_RNA) where: Base-Base interactions energy: -597.632 where: short stacking energy: -268.895 Base-Backbone interact. energy: -0.017 local terms energy: -272.165011 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -79.944 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: 131 Temperature: 1.000000 Total energy: -811.834336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.834336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.834336 (E_RNA) where: Base-Base interactions energy: -561.691 where: short stacking energy: -223.991 Base-Backbone interact. energy: 0.942 local terms energy: -251.085813 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -61.974 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: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -779.003362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.003362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.003362 (E_RNA) where: Base-Base interactions energy: -530.689 where: short stacking energy: -209.582 Base-Backbone interact. energy: -0.481 local terms energy: -247.833567 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -726.524681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.524681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.524681 (E_RNA) where: Base-Base interactions energy: -493.400 where: short stacking energy: -217.877 Base-Backbone interact. energy: -1.172 local terms energy: -231.951973 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -66.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -583.782028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.782028 (E_RNA) where: Base-Base interactions energy: -365.276 where: short stacking energy: -171.052 Base-Backbone interact. energy: -1.422 local terms energy: -217.083761 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -42.384 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: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -446.178007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.178007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.178007 (E_RNA) where: Base-Base interactions energy: -250.216 where: short stacking energy: -132.073 Base-Backbone interact. energy: 0.159 local terms energy: -196.120184 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -28.010 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -347.453713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.453713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.453713 (E_RNA) where: Base-Base interactions energy: -178.732 where: short stacking energy: -110.176 Base-Backbone interact. energy: -0.991 local terms energy: -167.731345 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -11.452 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -251.667577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.667577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.667577 (E_RNA) where: Base-Base interactions energy: -102.792 where: short stacking energy: -100.515 Base-Backbone interact. energy: 3.461 local terms energy: -152.336088 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -24.370 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: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -238.216140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.216140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.216140 (E_RNA) where: Base-Base interactions energy: -107.892 where: short stacking energy: -66.749 Base-Backbone interact. energy: -0.498 local terms energy: -129.826602 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: 11.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -939.710094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.710094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.710094 (E_RNA) where: Base-Base interactions energy: -651.056 where: short stacking energy: -288.400 Base-Backbone interact. energy: 0.003 local terms energy: -288.656518 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -85.335 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: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -868.416601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.416601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.416601 (E_RNA) where: Base-Base interactions energy: -594.378 where: short stacking energy: -261.017 Base-Backbone interact. energy: -0.488 local terms energy: -273.550324 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -83.122 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: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -807.361095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.361095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.361095 (E_RNA) where: Base-Base interactions energy: -567.124 where: short stacking energy: -229.495 Base-Backbone interact. energy: -1.565 local terms energy: -238.672376 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -58.899 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -794.853788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.853788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.853788 (E_RNA) where: Base-Base interactions energy: -549.960 where: short stacking energy: -229.463 Base-Backbone interact. energy: -0.976 local terms energy: -243.918451 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -67.751 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: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -781.266843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.266843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.266843 (E_RNA) where: Base-Base interactions energy: -527.057 where: short stacking energy: -241.266 Base-Backbone interact. energy: -1.083 local terms energy: -253.126418 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -72.333 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: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -571.582997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.582997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582997 (E_RNA) where: Base-Base interactions energy: -363.794 where: short stacking energy: -155.531 Base-Backbone interact. energy: 0.319 local terms energy: -208.108002 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.000 (S_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: 132 Temperature: 1.200000 Total energy: -454.153994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.153994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.153994 (E_RNA) where: Base-Base interactions energy: -266.286 where: short stacking energy: -132.838 Base-Backbone interact. energy: -0.756 local terms energy: -187.112105 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -28.069 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -377.203627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.203627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.203627 (E_RNA) where: Base-Base interactions energy: -191.818 where: short stacking energy: -77.179 Base-Backbone interact. energy: -1.820 local terms energy: -183.564654 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -1.904 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: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -227.770410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.770410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.770410 (E_RNA) where: Base-Base interactions energy: -78.219 where: short stacking energy: -68.907 Base-Backbone interact. energy: -2.332 local terms energy: -147.219730 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: 7.901 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: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -212.639385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.639385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.639385 (E_RNA) where: Base-Base interactions energy: -77.464 where: short stacking energy: -76.977 Base-Backbone interact. energy: -1.072 local terms energy: -134.102832 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -946.050502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.050502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.050502 (E_RNA) where: Base-Base interactions energy: -654.206 where: short stacking energy: -287.832 Base-Backbone interact. energy: -0.096 local terms energy: -291.749165 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -91.427 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: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -858.033817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.033817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.033817 (E_RNA) where: Base-Base interactions energy: -585.768 where: short stacking energy: -262.346 Base-Backbone interact. energy: -0.497 local terms energy: -271.769310 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -81.476 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: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -797.368505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.368505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.368505 (E_RNA) where: Base-Base interactions energy: -561.077 where: short stacking energy: -219.867 Base-Backbone interact. energy: 0.395 local terms energy: -236.686620 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -62.486 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: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -758.907522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.907522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.907522 (E_RNA) where: Base-Base interactions energy: -514.632 where: short stacking energy: -234.242 Base-Backbone interact. energy: -0.607 local terms energy: -243.668556 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -66.913 Dist. restrs. and SS energy: 0.000 (S_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: 133 Temperature: 1.100000 Total energy: -776.667655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.667655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.667655 (E_RNA) where: Base-Base interactions energy: -541.336 where: short stacking energy: -219.407 Base-Backbone interact. energy: 0.724 local terms energy: -236.055761 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -62.241 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: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -639.335036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.335036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.335036 (E_RNA) where: Base-Base interactions energy: -408.410 where: short stacking energy: -192.654 Base-Backbone interact. energy: 0.674 local terms energy: -231.599061 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.000 (S_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: 133 Temperature: 1.200000 Total energy: -368.990311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.990311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.990311 (E_RNA) where: Base-Base interactions energy: -187.728 where: short stacking energy: -112.010 Base-Backbone interact. energy: -0.422 local terms energy: -180.840803 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -9.938 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: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -340.236558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.236558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.236558 (E_RNA) where: Base-Base interactions energy: -160.809 where: short stacking energy: -92.901 Base-Backbone interact. energy: -2.144 local terms energy: -177.283736 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -11.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -247.527945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.527945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.527945 (E_RNA) where: Base-Base interactions energy: -98.270 where: short stacking energy: -60.374 Base-Backbone interact. energy: -1.173 local terms energy: -148.084267 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: 7.656 Dist. restrs. and SS energy: 0.000 (S_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: 133 Temperature: 1.350000 Total energy: -221.354497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.354497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.354497 (E_RNA) where: Base-Base interactions energy: -73.790 where: short stacking energy: -43.930 Base-Backbone interact. energy: -0.255 local terms energy: -147.310295 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: 8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -945.854342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.854342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.854342 (E_RNA) where: Base-Base interactions energy: -666.571 where: short stacking energy: -283.178 Base-Backbone interact. energy: -0.226 local terms energy: -279.057736 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -87.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -861.468068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.468068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.468068 (E_RNA) where: Base-Base interactions energy: -592.179 where: short stacking energy: -254.805 Base-Backbone interact. energy: -0.301 local terms energy: -268.987617 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -84.076 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: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -799.446486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.446486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.446486 (E_RNA) where: Base-Base interactions energy: -553.698 where: short stacking energy: -204.764 Base-Backbone interact. energy: 0.262 local terms energy: -246.010685 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -60.193 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: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -756.595735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.595735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.595735 (E_RNA) where: Base-Base interactions energy: -498.974 where: short stacking energy: -231.818 Base-Backbone interact. energy: -0.122 local terms energy: -257.499698 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: 0.000 (S_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: 134 Temperature: 1.100000 Total energy: -762.738698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.738698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.738698 (E_RNA) where: Base-Base interactions energy: -522.306 where: short stacking energy: -206.533 Base-Backbone interact. energy: -1.378 local terms energy: -239.054369 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -60.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -627.949717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.949717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.949717 (E_RNA) where: Base-Base interactions energy: -384.009 where: short stacking energy: -181.588 Base-Backbone interact. energy: -0.057 local terms energy: -243.883714 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -59.344 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: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -358.656279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.656279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.656279 (E_RNA) where: Base-Base interactions energy: -175.560 where: short stacking energy: -96.597 Base-Backbone interact. energy: -2.056 local terms energy: -181.040080 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -14.643 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: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -324.605208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.605208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.605208 (E_RNA) where: Base-Base interactions energy: -163.685 where: short stacking energy: -103.070 Base-Backbone interact. energy: -0.879 local terms energy: -160.041533 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -2.489 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: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -235.472625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.472625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.472625 (E_RNA) where: Base-Base interactions energy: -96.784 where: short stacking energy: -70.270 Base-Backbone interact. energy: 1.682 local terms energy: -140.370986 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: 8.431 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -229.672330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.672330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.672330 (E_RNA) where: Base-Base interactions energy: -88.271 where: short stacking energy: -81.614 Base-Backbone interact. energy: 1.402 local terms energy: -142.802830 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -955.278830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.278830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.278830 (E_RNA) where: Base-Base interactions energy: -658.506 where: short stacking energy: -281.934 Base-Backbone interact. energy: 0.101 local terms energy: -296.873578 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -90.425 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: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -869.872156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.872156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.872156 (E_RNA) where: Base-Base interactions energy: -601.289 where: short stacking energy: -259.541 Base-Backbone interact. energy: 0.537 local terms energy: -269.120165 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -79.203 Dist. restrs. and SS energy: 0.000 (S_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: 135 Temperature: 1.000000 Total energy: -810.350050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.350050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.350050 (E_RNA) where: Base-Base interactions energy: -560.846 where: short stacking energy: -220.473 Base-Backbone interact. energy: -1.443 local terms energy: -248.060491 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -66.910 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: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -736.562516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.562516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.562516 (E_RNA) where: Base-Base interactions energy: -494.239 where: short stacking energy: -223.694 Base-Backbone interact. energy: 0.941 local terms energy: -243.264677 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -67.334 Dist. restrs. and SS energy: 0.000 (S_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: 135 Temperature: 1.100000 Total energy: -739.199964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.199964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.199964 (E_RNA) where: Base-Base interactions energy: -515.412 where: short stacking energy: -210.928 Base-Backbone interact. energy: 1.999 local terms energy: -225.786707 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -56.474 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: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -597.021130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.021130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.021130 (E_RNA) where: Base-Base interactions energy: -368.464 where: short stacking energy: -170.261 Base-Backbone interact. energy: 3.619 local terms energy: -232.175834 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -47.354 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: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -367.236263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.236263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.236263 (E_RNA) where: Base-Base interactions energy: -174.065 where: short stacking energy: -108.286 Base-Backbone interact. energy: 0.067 local terms energy: -193.238525 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -11.980 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: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -362.068113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.068113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.068113 (E_RNA) where: Base-Base interactions energy: -183.101 where: short stacking energy: -101.834 Base-Backbone interact. energy: -0.594 local terms energy: -178.372981 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -11.551 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -238.117550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.117550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.117550 (E_RNA) where: Base-Base interactions energy: -123.260 where: short stacking energy: -83.994 Base-Backbone interact. energy: 0.154 local terms energy: -115.011460 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: 4.258 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -217.834375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.834375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.834375 (E_RNA) where: Base-Base interactions energy: -82.901 where: short stacking energy: -59.157 Base-Backbone interact. energy: -1.038 local terms energy: -133.896121 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: 6.283 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: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -954.045841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.045841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.045841 (E_RNA) where: Base-Base interactions energy: -664.640 where: short stacking energy: -293.403 Base-Backbone interact. energy: -0.574 local terms energy: -288.831569 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -90.477 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: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -852.388071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.388071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.388071 (E_RNA) where: Base-Base interactions energy: -580.390 where: short stacking energy: -239.941 Base-Backbone interact. energy: 0.522 local terms energy: -272.519917 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -77.576 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -794.437697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.437697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.437697 (E_RNA) where: Base-Base interactions energy: -549.959 where: short stacking energy: -218.354 Base-Backbone interact. energy: 2.669 local terms energy: -247.147862 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -65.339 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -751.508512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.508512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.508512 (E_RNA) where: Base-Base interactions energy: -486.891 where: short stacking energy: -212.726 Base-Backbone interact. energy: -0.765 local terms energy: -263.851981 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -64.347 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: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -768.179930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.179930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.179930 (E_RNA) where: Base-Base interactions energy: -531.554 where: short stacking energy: -208.110 Base-Backbone interact. energy: -1.568 local terms energy: -235.058094 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -628.134785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.134785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.134785 (E_RNA) where: Base-Base interactions energy: -408.947 where: short stacking energy: -183.375 Base-Backbone interact. energy: 5.542 local terms energy: -224.729853 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -47.423 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: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -389.311444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.311444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311444 (E_RNA) where: Base-Base interactions energy: -202.061 where: short stacking energy: -97.257 Base-Backbone interact. energy: 0.301 local terms energy: -187.551347 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.000 (S_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: 136 Temperature: 1.250000 Total energy: -359.605811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.605811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.605811 (E_RNA) where: Base-Base interactions energy: -209.672 where: short stacking energy: -116.116 Base-Backbone interact. energy: -0.905 local terms energy: -149.029308 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -12.285 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -244.928994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.928994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.928994 (E_RNA) where: Base-Base interactions energy: -86.957 where: short stacking energy: -85.525 Base-Backbone interact. energy: 6.856 local terms energy: -164.827364 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: 7.496 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: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -233.209434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.209434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.209434 (E_RNA) where: Base-Base interactions energy: -97.617 where: short stacking energy: -80.863 Base-Backbone interact. energy: 0.323 local terms energy: -135.915608 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: 6.108 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: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -944.344571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.344571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.344571 (E_RNA) where: Base-Base interactions energy: -659.187 where: short stacking energy: -286.385 Base-Backbone interact. energy: -0.566 local terms energy: -284.591591 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -86.413 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -847.217807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.217807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.217807 (E_RNA) where: Base-Base interactions energy: -582.235 where: short stacking energy: -248.355 Base-Backbone interact. energy: -0.188 local terms energy: -264.795588 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -75.292 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: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -827.975334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.975334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.975334 (E_RNA) where: Base-Base interactions energy: -566.659 where: short stacking energy: -224.208 Base-Backbone interact. energy: -3.751 local terms energy: -257.565111 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -67.198 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -792.005926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.005926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.005926 (E_RNA) where: Base-Base interactions energy: -555.530 where: short stacking energy: -216.395 Base-Backbone interact. energy: -1.094 local terms energy: -235.382252 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -56.837 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: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -720.485807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.485807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.485807 (E_RNA) where: Base-Base interactions energy: -475.559 where: short stacking energy: -206.923 Base-Backbone interact. energy: -1.198 local terms energy: -243.729163 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -59.240 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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -608.396699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.396699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.396699 (E_RNA) where: Base-Base interactions energy: -385.316 where: short stacking energy: -178.393 Base-Backbone interact. energy: -0.875 local terms energy: -222.205459 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -45.588 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: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -414.360580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.360580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.360580 (E_RNA) where: Base-Base interactions energy: -222.864 where: short stacking energy: -120.970 Base-Backbone interact. energy: -1.162 local terms energy: -190.334597 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -26.314 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -411.049399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.049399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.049399 (E_RNA) where: Base-Base interactions energy: -239.510 where: short stacking energy: -127.894 Base-Backbone interact. energy: -0.061 local terms energy: -171.478725 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -23.937 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -235.696358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.696358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.696358 (E_RNA) where: Base-Base interactions energy: -83.647 where: short stacking energy: -74.114 Base-Backbone interact. energy: 4.913 local terms energy: -156.962713 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -7.947 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: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -217.818229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.818229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.818229 (E_RNA) where: Base-Base interactions energy: -94.027 where: short stacking energy: -75.701 Base-Backbone interact. energy: 2.458 local terms energy: -126.249386 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: 6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -942.332528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.332528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.332528 (E_RNA) where: Base-Base interactions energy: -635.960 where: short stacking energy: -269.070 Base-Backbone interact. energy: -0.252 local terms energy: -306.120796 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -87.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -860.443447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.443447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.443447 (E_RNA) where: Base-Base interactions energy: -594.006 where: short stacking energy: -263.973 Base-Backbone interact. energy: -0.211 local terms energy: -266.226182 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -81.416 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: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -802.583687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.583687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.583687 (E_RNA) where: Base-Base interactions energy: -560.972 where: short stacking energy: -242.450 Base-Backbone interact. energy: -0.226 local terms energy: -241.385774 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -65.648 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: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -799.832068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.832068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.832068 (E_RNA) where: Base-Base interactions energy: -547.192 where: short stacking energy: -219.814 Base-Backbone interact. energy: -1.297 local terms energy: -251.343247 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: 0.000 (S_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: 138 Temperature: 1.100000 Total energy: -722.214658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.214658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.214658 (E_RNA) where: Base-Base interactions energy: -488.087 where: short stacking energy: -209.356 Base-Backbone interact. energy: -0.551 local terms energy: -233.576299 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -59.400 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -629.052321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.052321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.052321 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -199.977 Base-Backbone interact. energy: -0.309 local terms energy: -216.541747 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -48.789 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -458.054054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.054054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.054054 (E_RNA) where: Base-Base interactions energy: -258.600 where: short stacking energy: -114.789 Base-Backbone interact. energy: -1.544 local terms energy: -197.910566 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -24.874 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: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -360.054516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.054516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.054516 (E_RNA) where: Base-Base interactions energy: -198.275 where: short stacking energy: -98.215 Base-Backbone interact. energy: 0.449 local terms energy: -162.228006 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -223.296816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.296816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.296816 (E_RNA) where: Base-Base interactions energy: -66.580 where: short stacking energy: -63.757 Base-Backbone interact. energy: -0.647 local terms energy: -156.069160 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: 2.314 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -208.817640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.817640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.817640 (E_RNA) where: Base-Base interactions energy: -78.923 where: short stacking energy: -70.675 Base-Backbone interact. energy: 1.720 local terms energy: -131.614653 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -3.325 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: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -951.230921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.230921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.230921 (E_RNA) where: Base-Base interactions energy: -658.302 where: short stacking energy: -291.914 Base-Backbone interact. energy: -0.508 local terms energy: -292.420905 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -90.225 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -857.539804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.539804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.539804 (E_RNA) where: Base-Base interactions energy: -575.926 where: short stacking energy: -261.649 Base-Backbone interact. energy: -0.773 local terms energy: -280.840745 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -84.593 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: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -797.821664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.821664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.821664 (E_RNA) where: Base-Base interactions energy: -541.550 where: short stacking energy: -228.892 Base-Backbone interact. energy: -1.520 local terms energy: -254.750826 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 0.000 (S_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: 139 Temperature: 1.050000 Total energy: -809.609075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.609075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.609075 (E_RNA) where: Base-Base interactions energy: -555.061 where: short stacking energy: -229.533 Base-Backbone interact. energy: 0.246 local terms energy: -254.794378 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -72.894 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: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -732.089867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.089867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.089867 (E_RNA) where: Base-Base interactions energy: -486.974 where: short stacking energy: -214.367 Base-Backbone interact. energy: 0.062 local terms energy: -245.177962 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -67.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -507.795852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.795852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.795852 (E_RNA) where: Base-Base interactions energy: -301.347 where: short stacking energy: -164.005 Base-Backbone interact. energy: 0.315 local terms energy: -206.763934 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -35.471 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: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -587.849571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.849571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.849571 (E_RNA) where: Base-Base interactions energy: -364.779 where: short stacking energy: -187.731 Base-Backbone interact. energy: -0.625 local terms energy: -222.445942 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -52.142 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: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -367.023888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.023888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.023888 (E_RNA) where: Base-Base interactions energy: -186.735 where: short stacking energy: -94.360 Base-Backbone interact. energy: -1.372 local terms energy: -178.916537 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -12.818 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -245.142002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.142002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.142002 (E_RNA) where: Base-Base interactions energy: -99.259 where: short stacking energy: -77.933 Base-Backbone interact. energy: -1.468 local terms energy: -144.415222 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.000 (S_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: 139 Temperature: 1.350000 Total energy: -226.646315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.646315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.646315 (E_RNA) where: Base-Base interactions energy: -99.745 where: short stacking energy: -54.560 Base-Backbone interact. energy: -0.396 local terms energy: -126.505422 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.599 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: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -960.841293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.841293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.841293 (E_RNA) where: Base-Base interactions energy: -657.686 where: short stacking energy: -288.689 Base-Backbone interact. energy: -0.689 local terms energy: -302.466021 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -65.407 flat angles P-C4'-P energy: -42.120 tors. eta vs tors. theta energy: -90.174 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -860.020753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.020753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.020753 (E_RNA) where: Base-Base interactions energy: -580.519 where: short stacking energy: -262.087 Base-Backbone interact. energy: -0.265 local terms energy: -279.236498 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -79.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -813.334009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.334009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.334009 (E_RNA) where: Base-Base interactions energy: -561.244 where: short stacking energy: -226.090 Base-Backbone interact. energy: 0.157 local terms energy: -252.247529 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -68.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -795.745005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.745005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.745005 (E_RNA) where: Base-Base interactions energy: -539.702 where: short stacking energy: -221.419 Base-Backbone interact. energy: -0.701 local terms energy: -255.341550 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -65.543 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: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -757.389143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.389143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.389143 (E_RNA) where: Base-Base interactions energy: -508.907 where: short stacking energy: -230.948 Base-Backbone interact. energy: 0.967 local terms energy: -249.449229 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -69.952 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: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -515.186843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.186843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.186843 (E_RNA) where: Base-Base interactions energy: -317.414 where: short stacking energy: -160.820 Base-Backbone interact. energy: -1.022 local terms energy: -196.751115 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -31.240 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: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -571.696702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.696702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.696702 (E_RNA) where: Base-Base interactions energy: -358.088 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.432 local terms energy: -213.176027 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -42.260 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: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -356.442116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.442116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.442116 (E_RNA) where: Base-Base interactions energy: -169.974 where: short stacking energy: -102.819 Base-Backbone interact. energy: -1.278 local terms energy: -185.189991 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -23.519 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -234.585896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585896 (E_RNA) where: Base-Base interactions energy: -89.746 where: short stacking energy: -69.115 Base-Backbone interact. energy: -1.759 local terms energy: -143.080376 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -237.905877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.905877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.905877 (E_RNA) where: Base-Base interactions energy: -81.926 where: short stacking energy: -62.825 Base-Backbone interact. energy: 0.088 local terms energy: -156.068070 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: 2.493 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: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -951.868902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.868902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.868902 (E_RNA) where: Base-Base interactions energy: -654.918 where: short stacking energy: -283.488 Base-Backbone interact. energy: -0.636 local terms energy: -296.315204 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -44.892 tors. eta vs tors. theta energy: -86.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -838.709950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.709950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.709950 (E_RNA) where: Base-Base interactions energy: -567.162 where: short stacking energy: -230.120 Base-Backbone interact. energy: -0.306 local terms energy: -271.242790 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -71.467 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: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -805.942615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.942615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.942615 (E_RNA) where: Base-Base interactions energy: -535.629 where: short stacking energy: -214.326 Base-Backbone interact. energy: -0.808 local terms energy: -269.505587 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -67.576 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: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -786.717230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.717230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.717230 (E_RNA) where: Base-Base interactions energy: -541.599 where: short stacking energy: -238.107 Base-Backbone interact. energy: -0.500 local terms energy: -244.618101 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -75.052 Dist. restrs. and SS energy: 0.000 (S_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: 141 Temperature: 1.100000 Total energy: -766.618034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.618034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.618034 (E_RNA) where: Base-Base interactions energy: -525.301 where: short stacking energy: -219.657 Base-Backbone interact. energy: -1.249 local terms energy: -240.067541 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -62.794 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -597.042967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.042967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.042967 (E_RNA) where: Base-Base interactions energy: -368.831 where: short stacking energy: -172.902 Base-Backbone interact. energy: -1.902 local terms energy: -226.309932 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -43.577 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: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -493.068543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.068543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.068543 (E_RNA) where: Base-Base interactions energy: -299.397 where: short stacking energy: -135.972 Base-Backbone interact. energy: -0.676 local terms energy: -192.994814 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -32.539 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: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -333.921131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.921131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.921131 (E_RNA) where: Base-Base interactions energy: -177.405 where: short stacking energy: -85.691 Base-Backbone interact. energy: 1.631 local terms energy: -158.147281 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: 2.661 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -219.015982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.015982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.015982 (E_RNA) where: Base-Base interactions energy: -76.670 where: short stacking energy: -71.827 Base-Backbone interact. energy: 1.334 local terms energy: -143.680770 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -219.924565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.924565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.924565 (E_RNA) where: Base-Base interactions energy: -67.867 where: short stacking energy: -66.447 Base-Backbone interact. energy: 0.058 local terms energy: -152.115845 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: 6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -953.419614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.419614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.419614 (E_RNA) where: Base-Base interactions energy: -656.292 where: short stacking energy: -289.763 Base-Backbone interact. energy: -0.513 local terms energy: -296.615154 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -86.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -852.790015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.790015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.790015 (E_RNA) where: Base-Base interactions energy: -584.217 where: short stacking energy: -237.097 Base-Backbone interact. energy: -0.675 local terms energy: -267.898229 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -74.752 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -802.081426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.081426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.081426 (E_RNA) where: Base-Base interactions energy: -521.986 where: short stacking energy: -236.689 Base-Backbone interact. energy: -0.338 local terms energy: -279.757562 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -70.747 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: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -805.957392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.957392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.957392 (E_RNA) where: Base-Base interactions energy: -548.037 where: short stacking energy: -232.024 Base-Backbone interact. energy: -0.371 local terms energy: -257.548885 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -67.370 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: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -719.214305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.214305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.214305 (E_RNA) where: Base-Base interactions energy: -499.851 where: short stacking energy: -187.399 Base-Backbone interact. energy: -2.064 local terms energy: -217.298731 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -611.759698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.759698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.759698 (E_RNA) where: Base-Base interactions energy: -383.123 where: short stacking energy: -178.112 Base-Backbone interact. energy: -0.545 local terms energy: -228.092181 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -472.870075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.870075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.870075 (E_RNA) where: Base-Base interactions energy: -272.222 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.274 local terms energy: -200.374305 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_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: 142 Temperature: 1.250000 Total energy: -353.814501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.814501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.814501 (E_RNA) where: Base-Base interactions energy: -167.986 where: short stacking energy: -93.687 Base-Backbone interact. energy: -1.400 local terms energy: -184.428351 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -6.848 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -261.019951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.019951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.019951 (E_RNA) where: Base-Base interactions energy: -103.260 where: short stacking energy: -61.881 Base-Backbone interact. energy: -0.933 local terms energy: -156.827214 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: 1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -229.851730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.851730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.851730 (E_RNA) where: Base-Base interactions energy: -69.891 where: short stacking energy: -62.509 Base-Backbone interact. energy: 0.021 local terms energy: -159.981450 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: 2.685 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: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -949.731032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.731032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.731032 (E_RNA) where: Base-Base interactions energy: -654.739 where: short stacking energy: -275.803 Base-Backbone interact. energy: -0.381 local terms energy: -294.611486 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -84.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -824.230763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.230763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.230763 (E_RNA) where: Base-Base interactions energy: -572.384 where: short stacking energy: -247.039 Base-Backbone interact. energy: -0.412 local terms energy: -251.434812 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -75.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -850.197100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.197100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.197100 (E_RNA) where: Base-Base interactions energy: -596.130 where: short stacking energy: -243.108 Base-Backbone interact. energy: 0.761 local terms energy: -254.828399 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -69.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -799.622306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.622306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.622306 (E_RNA) where: Base-Base interactions energy: -550.158 where: short stacking energy: -208.525 Base-Backbone interact. energy: -1.524 local terms energy: -247.940711 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -57.640 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: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -745.589424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.589424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.589424 (E_RNA) where: Base-Base interactions energy: -511.803 where: short stacking energy: -197.653 Base-Backbone interact. energy: -3.148 local terms energy: -230.638596 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -56.139 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: 143 Temperature: 1.150000 Total energy: -609.117417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.117417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.117417 (E_RNA) where: Base-Base interactions energy: -385.604 where: short stacking energy: -176.160 Base-Backbone interact. energy: -0.200 local terms energy: -223.313324 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -55.180 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: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -456.526981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.526981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.526981 (E_RNA) where: Base-Base interactions energy: -255.119 where: short stacking energy: -114.580 Base-Backbone interact. energy: 0.112 local terms energy: -201.520527 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.000 (S_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: 143 Temperature: 1.250000 Total energy: -362.368934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.368934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.368934 (E_RNA) where: Base-Base interactions energy: -188.109 where: short stacking energy: -112.939 Base-Backbone interact. energy: -0.693 local terms energy: -173.567603 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.000 (S_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: 143 Temperature: 1.300000 Total energy: -230.885480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.885480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.885480 (E_RNA) where: Base-Base interactions energy: -77.976 where: short stacking energy: -64.595 Base-Backbone interact. energy: -0.950 local terms energy: -151.959924 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -209.458451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.458451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.458451 (E_RNA) where: Base-Base interactions energy: -71.686 where: short stacking energy: -65.805 Base-Backbone interact. energy: -1.105 local terms energy: -136.668134 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: 8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -952.851594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.851594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.851594 (E_RNA) where: Base-Base interactions energy: -664.352 where: short stacking energy: -288.101 Base-Backbone interact. energy: 0.863 local terms energy: -289.363082 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -86.407 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: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -826.340051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.340051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.340051 (E_RNA) where: Base-Base interactions energy: -555.342 where: short stacking energy: -234.134 Base-Backbone interact. energy: -0.626 local terms energy: -270.371954 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -65.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -840.116602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.116602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.116602 (E_RNA) where: Base-Base interactions energy: -567.377 where: short stacking energy: -232.852 Base-Backbone interact. energy: -0.563 local terms energy: -272.176858 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -76.595 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: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -799.362415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.362415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.362415 (E_RNA) where: Base-Base interactions energy: -572.128 where: short stacking energy: -220.897 Base-Backbone interact. energy: -0.489 local terms energy: -226.744909 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -63.626 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: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -740.690666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.690666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.690666 (E_RNA) where: Base-Base interactions energy: -503.853 where: short stacking energy: -218.244 Base-Backbone interact. energy: -0.915 local terms energy: -235.923429 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -57.694 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: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -555.047149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.047149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.047149 (E_RNA) where: Base-Base interactions energy: -348.291 where: short stacking energy: -177.256 Base-Backbone interact. energy: 0.047 local terms energy: -206.803759 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -43.822 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: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -454.437097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.437097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.437097 (E_RNA) where: Base-Base interactions energy: -253.970 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.929 local terms energy: -199.538378 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.000 (S_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: 144 Temperature: 1.250000 Total energy: -363.090050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.090050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.090050 (E_RNA) where: Base-Base interactions energy: -171.619 where: short stacking energy: -91.164 Base-Backbone interact. energy: -1.176 local terms energy: -190.295270 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -6.991 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: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -266.208854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.208854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.208854 (E_RNA) where: Base-Base interactions energy: -108.860 where: short stacking energy: -90.005 Base-Backbone interact. energy: -0.740 local terms energy: -156.609149 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -13.215 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: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -250.538960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.538960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.538960 (E_RNA) where: Base-Base interactions energy: -84.834 where: short stacking energy: -65.047 Base-Backbone interact. energy: -1.799 local terms energy: -163.905424 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -951.993157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.993157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.993157 (E_RNA) where: Base-Base interactions energy: -652.143 where: short stacking energy: -270.669 Base-Backbone interact. energy: -1.640 local terms energy: -298.209578 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -85.752 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: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -836.462393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.462393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.462393 (E_RNA) where: Base-Base interactions energy: -568.535 where: short stacking energy: -257.754 Base-Backbone interact. energy: -0.199 local terms energy: -267.728560 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -75.360 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: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -799.178818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.178818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.178818 (E_RNA) where: Base-Base interactions energy: -537.871 where: short stacking energy: -222.657 Base-Backbone interact. energy: 1.261 local terms energy: -262.569385 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -71.098 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -797.977899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.977899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.977899 (E_RNA) where: Base-Base interactions energy: -539.592 where: short stacking energy: -222.678 Base-Backbone interact. energy: 0.142 local terms energy: -258.527666 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -69.889 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: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -724.272773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.272773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.272773 (E_RNA) where: Base-Base interactions energy: -486.814 where: short stacking energy: -205.550 Base-Backbone interact. energy: -0.508 local terms energy: -236.950744 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -58.915 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: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -608.043527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.043527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.043527 (E_RNA) where: Base-Base interactions energy: -393.652 where: short stacking energy: -178.915 Base-Backbone interact. energy: 0.580 local terms energy: -214.971999 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -52.394 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: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -449.196668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.196668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.196668 (E_RNA) where: Base-Base interactions energy: -265.918 where: short stacking energy: -129.293 Base-Backbone interact. energy: 0.382 local terms energy: -183.660440 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -29.183 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: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -358.753314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.753314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.753314 (E_RNA) where: Base-Base interactions energy: -191.666 where: short stacking energy: -118.097 Base-Backbone interact. energy: 2.392 local terms energy: -169.479594 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -14.507 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: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -255.762625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.762625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.762625 (E_RNA) where: Base-Base interactions energy: -109.420 where: short stacking energy: -74.018 Base-Backbone interact. energy: 0.140 local terms energy: -146.482770 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: 2.860 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: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -218.510348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.510348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.510348 (E_RNA) where: Base-Base interactions energy: -85.931 where: short stacking energy: -81.112 Base-Backbone interact. energy: 1.018 local terms energy: -133.597135 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: 8.330 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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -950.607669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.607669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.607669 (E_RNA) where: Base-Base interactions energy: -654.422 where: short stacking energy: -287.078 Base-Backbone interact. energy: -0.279 local terms energy: -295.906653 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -88.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -850.132007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.132007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.132007 (E_RNA) where: Base-Base interactions energy: -583.640 where: short stacking energy: -233.397 Base-Backbone interact. energy: 0.917 local terms energy: -267.408820 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -73.655 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: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -851.105657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.105657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.105657 (E_RNA) where: Base-Base interactions energy: -571.375 where: short stacking energy: -221.706 Base-Backbone interact. energy: 0.320 local terms energy: -280.050386 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -74.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -753.911364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.911364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.911364 (E_RNA) where: Base-Base interactions energy: -496.096 where: short stacking energy: -217.748 Base-Backbone interact. energy: -1.954 local terms energy: -255.861094 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -64.852 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: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -681.563146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.563146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.563146 (E_RNA) where: Base-Base interactions energy: -470.162 where: short stacking energy: -217.617 Base-Backbone interact. energy: 2.440 local terms energy: -213.841460 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -61.150 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: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -622.544287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.544287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.544287 (E_RNA) where: Base-Base interactions energy: -412.404 where: short stacking energy: -192.270 Base-Backbone interact. energy: 2.662 local terms energy: -212.802445 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 0.000 (S_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: 146 Temperature: 1.200000 Total energy: -484.726077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.726077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.726077 (E_RNA) where: Base-Base interactions energy: -297.520 where: short stacking energy: -147.690 Base-Backbone interact. energy: -0.516 local terms energy: -186.690023 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.000 (S_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: 146 Temperature: 1.250000 Total energy: -369.994058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.994058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.994058 (E_RNA) where: Base-Base interactions energy: -203.467 where: short stacking energy: -109.162 Base-Backbone interact. energy: -0.660 local terms energy: -165.867081 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -16.686 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: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -254.043272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.043272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.043272 (E_RNA) where: Base-Base interactions energy: -109.049 where: short stacking energy: -86.274 Base-Backbone interact. energy: 2.549 local terms energy: -147.543148 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_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: 146 Temperature: 1.350000 Total energy: -210.100772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.100772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.100772 (E_RNA) where: Base-Base interactions energy: -61.882 where: short stacking energy: -51.620 Base-Backbone interact. energy: -1.160 local terms energy: -147.059081 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: 1.871 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: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -959.158089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.158089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.158089 (E_RNA) where: Base-Base interactions energy: -668.917 where: short stacking energy: -294.328 Base-Backbone interact. energy: 0.922 local terms energy: -291.163000 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -64.058 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -86.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -844.600034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.600034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.600034 (E_RNA) where: Base-Base interactions energy: -569.634 where: short stacking energy: -232.165 Base-Backbone interact. energy: -1.118 local terms energy: -273.847492 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -60.682 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -69.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -849.288323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.288323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.288323 (E_RNA) where: Base-Base interactions energy: -574.499 where: short stacking energy: -241.348 Base-Backbone interact. energy: -0.920 local terms energy: -273.868965 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -59.701 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -81.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -788.545836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.545836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.545836 (E_RNA) where: Base-Base interactions energy: -530.921 where: short stacking energy: -236.682 Base-Backbone interact. energy: -0.416 local terms energy: -257.208905 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -71.736 Dist. restrs. and SS energy: 0.000 (S_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: 147 Temperature: 1.100000 Total energy: -721.309863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.309863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.309863 (E_RNA) where: Base-Base interactions energy: -482.739 where: short stacking energy: -204.900 Base-Backbone interact. energy: -1.365 local terms energy: -237.205483 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -623.166295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.166295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.166295 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -186.724 Base-Backbone interact. energy: 1.259 local terms energy: -215.414180 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.000 (S_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: 147 Temperature: 1.200000 Total energy: -465.683366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.683366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.683366 (E_RNA) where: Base-Base interactions energy: -277.326 where: short stacking energy: -145.253 Base-Backbone interact. energy: -1.740 local terms energy: -186.617472 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -36.476 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: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -371.502605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.502605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.502605 (E_RNA) where: Base-Base interactions energy: -188.330 where: short stacking energy: -112.582 Base-Backbone interact. energy: -0.300 local terms energy: -182.871729 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -23.035 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: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -240.218150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.218150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.218150 (E_RNA) where: Base-Base interactions energy: -73.777 where: short stacking energy: -65.427 Base-Backbone interact. energy: -1.290 local terms energy: -165.150763 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -0.345 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: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -223.054714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.054714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.054714 (E_RNA) where: Base-Base interactions energy: -71.599 where: short stacking energy: -62.127 Base-Backbone interact. energy: -0.364 local terms energy: -151.092206 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: 3.316 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: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -952.255038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.255038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.255038 (E_RNA) where: Base-Base interactions energy: -655.531 where: short stacking energy: -293.264 Base-Backbone interact. energy: -0.375 local terms energy: -296.348479 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -87.058 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -852.925947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.925947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.925947 (E_RNA) where: Base-Base interactions energy: -587.145 where: short stacking energy: -238.586 Base-Backbone interact. energy: -2.418 local terms energy: -263.363510 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -72.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -860.072435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.072435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.072435 (E_RNA) where: Base-Base interactions energy: -607.298 where: short stacking energy: -244.732 Base-Backbone interact. energy: 0.685 local terms energy: -253.459168 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -74.288 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -846.609199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.609199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.609199 (E_RNA) where: Base-Base interactions energy: -580.233 where: short stacking energy: -247.671 Base-Backbone interact. energy: -0.289 local terms energy: -266.086861 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -79.675 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: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -744.762297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.762297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.762297 (E_RNA) where: Base-Base interactions energy: -524.271 where: short stacking energy: -221.309 Base-Backbone interact. energy: -0.842 local terms energy: -219.650000 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -613.029494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.029494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.029494 (E_RNA) where: Base-Base interactions energy: -393.712 where: short stacking energy: -196.697 Base-Backbone interact. energy: -1.172 local terms energy: -218.145861 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -54.042 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -484.403043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.403043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.403043 (E_RNA) where: Base-Base interactions energy: -283.265 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.946 local terms energy: -200.191147 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_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: 148 Temperature: 1.250000 Total energy: -350.978575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.978575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.978575 (E_RNA) where: Base-Base interactions energy: -186.133 where: short stacking energy: -84.166 Base-Backbone interact. energy: -0.856 local terms energy: -163.989279 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -10.882 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: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -240.817859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.817859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.817859 (E_RNA) where: Base-Base interactions energy: -92.884 where: short stacking energy: -70.803 Base-Backbone interact. energy: -1.321 local terms energy: -146.613044 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: 12.007 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: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -247.654688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.654688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.654688 (E_RNA) where: Base-Base interactions energy: -115.546 where: short stacking energy: -70.760 Base-Backbone interact. energy: -1.899 local terms energy: -130.209326 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: 6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -939.382924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.382924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.382924 (E_RNA) where: Base-Base interactions energy: -651.706 where: short stacking energy: -283.326 Base-Backbone interact. energy: -0.459 local terms energy: -287.217952 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -88.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -873.642926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.642926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.642926 (E_RNA) where: Base-Base interactions energy: -594.443 where: short stacking energy: -250.529 Base-Backbone interact. energy: -0.735 local terms energy: -278.464487 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -83.990 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: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -843.555890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.555890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.555890 (E_RNA) where: Base-Base interactions energy: -590.078 where: short stacking energy: -249.546 Base-Backbone interact. energy: 1.236 local terms energy: -254.714449 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -73.282 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: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -783.770580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.770580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.770580 (E_RNA) where: Base-Base interactions energy: -519.658 where: short stacking energy: -225.357 Base-Backbone interact. energy: -0.912 local terms energy: -263.200525 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -58.253 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -71.622 Dist. restrs. and SS energy: 0.000 (S_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: 149 Temperature: 1.100000 Total energy: -713.731760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.731760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.731760 (E_RNA) where: Base-Base interactions energy: -484.647 where: short stacking energy: -192.887 Base-Backbone interact. energy: -0.367 local terms energy: -228.717904 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -48.936 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -596.821351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.821351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821351 (E_RNA) where: Base-Base interactions energy: -360.298 where: short stacking energy: -187.731 Base-Backbone interact. energy: 0.626 local terms energy: -237.149667 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -56.299 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -420.996549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.996549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.996549 (E_RNA) where: Base-Base interactions energy: -228.027 where: short stacking energy: -128.527 Base-Backbone interact. energy: -1.039 local terms energy: -191.930476 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -29.300 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: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -375.637584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.637584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.637584 (E_RNA) where: Base-Base interactions energy: -214.195 where: short stacking energy: -115.262 Base-Backbone interact. energy: -1.058 local terms energy: -160.385104 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_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: 149 Temperature: 1.300000 Total energy: -296.390249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.390249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.390249 (E_RNA) where: Base-Base interactions energy: -154.128 where: short stacking energy: -84.290 Base-Backbone interact. energy: -0.907 local terms energy: -141.354879 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -198.124503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.124503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.124503 (E_RNA) where: Base-Base interactions energy: -70.236 where: short stacking energy: -46.841 Base-Backbone interact. energy: -0.898 local terms energy: -126.990477 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: 16.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -961.233019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.233019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.233019 (E_RNA) where: Base-Base interactions energy: -652.496 where: short stacking energy: -285.512 Base-Backbone interact. energy: -0.276 local terms energy: -308.461697 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -92.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -849.261094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.261094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.261094 (E_RNA) where: Base-Base interactions energy: -573.049 where: short stacking energy: -250.120 Base-Backbone interact. energy: -0.610 local terms energy: -275.602418 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -74.040 Dist. restrs. and SS energy: 0.000 (S_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: 150 Temperature: 1.000000 Total energy: -805.535857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.535857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.535857 (E_RNA) where: Base-Base interactions energy: -552.172 where: short stacking energy: -230.028 Base-Backbone interact. energy: -0.319 local terms energy: -253.044127 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -65.941 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -778.813873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.813873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.813873 (E_RNA) where: Base-Base interactions energy: -517.904 where: short stacking energy: -225.569 Base-Backbone interact. energy: 0.643 local terms energy: -261.553047 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -66.332 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -719.366063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.366063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.366063 (E_RNA) where: Base-Base interactions energy: -483.166 where: short stacking energy: -206.111 Base-Backbone interact. energy: -1.451 local terms energy: -234.749730 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -54.348 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: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -555.834354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.834354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.834354 (E_RNA) where: Base-Base interactions energy: -350.382 where: short stacking energy: -174.879 Base-Backbone interact. energy: -0.615 local terms energy: -204.837597 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -36.305 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -414.477732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.477732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.477732 (E_RNA) where: Base-Base interactions energy: -241.408 where: short stacking energy: -117.228 Base-Backbone interact. energy: 1.233 local terms energy: -174.303203 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -20.389 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: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -421.725611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.725611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.725611 (E_RNA) where: Base-Base interactions energy: -245.812 where: short stacking energy: -134.684 Base-Backbone interact. energy: 0.094 local terms energy: -176.007767 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -30.555 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -287.703924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.703924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.703924 (E_RNA) where: Base-Base interactions energy: -116.778 where: short stacking energy: -71.761 Base-Backbone interact. energy: -0.305 local terms energy: -170.621276 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -10.137 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: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -223.395458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.395458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.395458 (E_RNA) where: Base-Base interactions energy: -87.504 where: short stacking energy: -67.289 Base-Backbone interact. energy: 2.925 local terms energy: -138.816225 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: 5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -949.119755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.119755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.119755 (E_RNA) where: Base-Base interactions energy: -646.230 where: short stacking energy: -290.074 Base-Backbone interact. energy: -0.188 local terms energy: -302.701783 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -88.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -868.986994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.986994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.986994 (E_RNA) where: Base-Base interactions energy: -596.888 where: short stacking energy: -254.223 Base-Backbone interact. energy: 0.233 local terms energy: -272.331809 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -81.349 Dist. restrs. and SS energy: 0.000 (S_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: 151 Temperature: 1.000000 Total energy: -819.665725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.665725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.665725 (E_RNA) where: Base-Base interactions energy: -551.029 where: short stacking energy: -221.077 Base-Backbone interact. energy: -0.372 local terms energy: -268.264917 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -67.475 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: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -799.998933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.998933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.998933 (E_RNA) where: Base-Base interactions energy: -543.870 where: short stacking energy: -229.828 Base-Backbone interact. energy: -0.457 local terms energy: -255.671363 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -70.179 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -729.862877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.862877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.862877 (E_RNA) where: Base-Base interactions energy: -494.944 where: short stacking energy: -204.276 Base-Backbone interact. energy: 1.563 local terms energy: -236.481517 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -59.818 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: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -536.960022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.960022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.960022 (E_RNA) where: Base-Base interactions energy: -321.440 where: short stacking energy: -154.592 Base-Backbone interact. energy: -1.422 local terms energy: -214.098145 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -40.022 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: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -423.308405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.308405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.308405 (E_RNA) where: Base-Base interactions energy: -233.775 where: short stacking energy: -110.009 Base-Backbone interact. energy: -1.559 local terms energy: -187.974599 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -20.342 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: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -455.746256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.746256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.746256 (E_RNA) where: Base-Base interactions energy: -278.934 where: short stacking energy: -138.851 Base-Backbone interact. energy: -0.005 local terms energy: -176.807206 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -243.516920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.516920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.516920 (E_RNA) where: Base-Base interactions energy: -81.340 where: short stacking energy: -65.542 Base-Backbone interact. energy: -0.951 local terms energy: -161.225457 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -1.256 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: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -201.413413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.413413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.413413 (E_RNA) where: Base-Base interactions energy: -86.350 where: short stacking energy: -65.812 Base-Backbone interact. energy: 1.993 local terms energy: -117.056665 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: 11.128 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: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -950.167467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.167467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.167467 (E_RNA) where: Base-Base interactions energy: -658.980 where: short stacking energy: -271.359 Base-Backbone interact. energy: -0.294 local terms energy: -290.893357 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -88.255 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: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -861.745695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.745695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.745695 (E_RNA) where: Base-Base interactions energy: -596.231 where: short stacking energy: -265.893 Base-Backbone interact. energy: -0.084 local terms energy: -265.430292 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -85.556 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -820.410381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.410381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.410381 (E_RNA) where: Base-Base interactions energy: -548.820 where: short stacking energy: -239.328 Base-Backbone interact. energy: -0.404 local terms energy: -271.186544 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -74.962 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: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -780.732197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.732197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.732197 (E_RNA) where: Base-Base interactions energy: -523.523 where: short stacking energy: -207.640 Base-Backbone interact. energy: 0.317 local terms energy: -257.526263 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -67.806 Dist. restrs. and SS energy: 0.000 (S_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: 152 Temperature: 1.100000 Total energy: -722.489134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.489134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.489134 (E_RNA) where: Base-Base interactions energy: -492.972 where: short stacking energy: -219.986 Base-Backbone interact. energy: 0.920 local terms energy: -230.437280 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -534.411216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.411216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.411216 (E_RNA) where: Base-Base interactions energy: -324.125 where: short stacking energy: -167.065 Base-Backbone interact. energy: 2.621 local terms energy: -212.908043 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.000 (S_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: 152 Temperature: 1.200000 Total energy: -484.222151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.222151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.222151 (E_RNA) where: Base-Base interactions energy: -292.629 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.924 local terms energy: -190.669554 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -26.471 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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -351.319045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.319045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.319045 (E_RNA) where: Base-Base interactions energy: -171.376 where: short stacking energy: -104.450 Base-Backbone interact. energy: -2.131 local terms energy: -177.811997 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.000 (S_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: 152 Temperature: 1.300000 Total energy: -240.177989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.177989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.177989 (E_RNA) where: Base-Base interactions energy: -100.361 where: short stacking energy: -69.491 Base-Backbone interact. energy: -1.984 local terms energy: -137.833184 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: 6.142 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: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -213.756497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.756497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.756497 (E_RNA) where: Base-Base interactions energy: -74.680 where: short stacking energy: -63.047 Base-Backbone interact. energy: -0.712 local terms energy: -138.363993 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: 3.042 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: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -953.458591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.458591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.458591 (E_RNA) where: Base-Base interactions energy: -661.958 where: short stacking energy: -273.065 Base-Backbone interact. energy: -0.759 local terms energy: -290.741697 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -82.031 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: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -851.479542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.479542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.479542 (E_RNA) where: Base-Base interactions energy: -576.119 where: short stacking energy: -246.221 Base-Backbone interact. energy: -1.532 local terms energy: -273.828713 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -81.334 Dist. restrs. and SS energy: 0.000 (S_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: 153 Temperature: 1.000000 Total energy: -803.795391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.795391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.795391 (E_RNA) where: Base-Base interactions energy: -545.962 where: short stacking energy: -239.792 Base-Backbone interact. energy: 0.708 local terms energy: -258.541724 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -73.452 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: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -785.983649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.983649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.983649 (E_RNA) where: Base-Base interactions energy: -537.056 where: short stacking energy: -218.678 Base-Backbone interact. energy: -2.279 local terms energy: -246.648868 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -732.775635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.775635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.775635 (E_RNA) where: Base-Base interactions energy: -491.818 where: short stacking energy: -228.781 Base-Backbone interact. energy: -1.893 local terms energy: -239.064535 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -553.041768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.041768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.041768 (E_RNA) where: Base-Base interactions energy: -337.315 where: short stacking energy: -169.314 Base-Backbone interact. energy: 0.035 local terms energy: -215.760939 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -497.664579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.664579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.664579 (E_RNA) where: Base-Base interactions energy: -301.069 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.317 local terms energy: -196.278537 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -358.168253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.168253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.168253 (E_RNA) where: Base-Base interactions energy: -191.489 where: short stacking energy: -126.194 Base-Backbone interact. energy: -0.818 local terms energy: -165.860801 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -20.568 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -258.937083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.937083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.937083 (E_RNA) where: Base-Base interactions energy: -106.202 where: short stacking energy: -71.614 Base-Backbone interact. energy: -2.040 local terms energy: -150.695566 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -233.580145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.580145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.580145 (E_RNA) where: Base-Base interactions energy: -98.293 where: short stacking energy: -71.922 Base-Backbone interact. energy: -1.125 local terms energy: -134.161714 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: 0.210 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: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -941.495330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.495330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.495330 (E_RNA) where: Base-Base interactions energy: -647.219 where: short stacking energy: -289.520 Base-Backbone interact. energy: -0.032 local terms energy: -294.244306 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -88.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -871.798191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.798191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.798191 (E_RNA) where: Base-Base interactions energy: -584.229 where: short stacking energy: -262.499 Base-Backbone interact. energy: -0.430 local terms energy: -287.138922 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -77.673 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: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -803.193468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.193468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.193468 (E_RNA) where: Base-Base interactions energy: -544.051 where: short stacking energy: -218.332 Base-Backbone interact. energy: -1.622 local terms energy: -257.520208 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -61.437 Dist. restrs. and SS energy: 0.000 (S_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: 154 Temperature: 1.050000 Total energy: -830.344892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.344892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.344892 (E_RNA) where: Base-Base interactions energy: -547.716 where: short stacking energy: -236.826 Base-Backbone interact. energy: -1.049 local terms energy: -281.579700 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -78.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -700.724867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.724867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.724867 (E_RNA) where: Base-Base interactions energy: -461.621 where: short stacking energy: -198.843 Base-Backbone interact. energy: -1.181 local terms energy: -237.922578 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -61.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -568.577140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.577140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.577140 (E_RNA) where: Base-Base interactions energy: -346.752 where: short stacking energy: -164.405 Base-Backbone interact. energy: -1.155 local terms energy: -220.669223 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -45.389 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: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -462.021271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.021271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.021271 (E_RNA) where: Base-Base interactions energy: -269.429 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.065 local terms energy: -192.527914 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -30.007 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: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -335.880771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.880771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.880771 (E_RNA) where: Base-Base interactions energy: -170.972 where: short stacking energy: -96.115 Base-Backbone interact. energy: 1.305 local terms energy: -166.213789 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.000 (S_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: 154 Temperature: 1.300000 Total energy: -251.081643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.081643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.081643 (E_RNA) where: Base-Base interactions energy: -86.044 where: short stacking energy: -63.792 Base-Backbone interact. energy: 1.061 local terms energy: -166.098009 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: 0.202 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: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -268.278310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.278310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.278310 (E_RNA) where: Base-Base interactions energy: -109.453 where: short stacking energy: -71.821 Base-Backbone interact. energy: -1.820 local terms energy: -157.004851 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -956.463162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.463162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.463162 (E_RNA) where: Base-Base interactions energy: -667.660 where: short stacking energy: -293.271 Base-Backbone interact. energy: -0.041 local terms energy: -288.761942 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -59.580 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -87.533 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -866.981932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.981932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.981932 (E_RNA) where: Base-Base interactions energy: -599.043 where: short stacking energy: -263.658 Base-Backbone interact. energy: -0.223 local terms energy: -267.716156 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -79.425 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: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -807.615934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.615934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.615934 (E_RNA) where: Base-Base interactions energy: -546.611 where: short stacking energy: -239.740 Base-Backbone interact. energy: -2.237 local terms energy: -258.767218 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -58.843 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -67.332 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: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -799.661871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.661871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.661871 (E_RNA) where: Base-Base interactions energy: -540.633 where: short stacking energy: -222.951 Base-Backbone interact. energy: 0.104 local terms energy: -259.132195 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -69.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -724.743615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.743615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.743615 (E_RNA) where: Base-Base interactions energy: -473.479 where: short stacking energy: -220.485 Base-Backbone interact. energy: -1.393 local terms energy: -249.871591 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -70.149 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: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -578.534895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.534895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.534895 (E_RNA) where: Base-Base interactions energy: -360.398 where: short stacking energy: -177.164 Base-Backbone interact. energy: -1.122 local terms energy: -217.015147 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.000 (S_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: 155 Temperature: 1.200000 Total energy: -498.532405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.532405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.532405 (E_RNA) where: Base-Base interactions energy: -303.968 where: short stacking energy: -149.914 Base-Backbone interact. energy: -0.057 local terms energy: -194.506893 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -37.588 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: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -358.999915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.999915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.999915 (E_RNA) where: Base-Base interactions energy: -190.674 where: short stacking energy: -96.624 Base-Backbone interact. energy: -0.056 local terms energy: -168.269391 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -27.048 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -250.899399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.899399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.899399 (E_RNA) where: Base-Base interactions energy: -88.133 where: short stacking energy: -69.416 Base-Backbone interact. energy: 0.463 local terms energy: -163.228863 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -275.449008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.449008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.449008 (E_RNA) where: Base-Base interactions energy: -122.459 where: short stacking energy: -89.498 Base-Backbone interact. energy: -1.598 local terms energy: -151.391455 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -4.617 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: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -950.809763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.809763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.809763 (E_RNA) where: Base-Base interactions energy: -659.520 where: short stacking energy: -274.654 Base-Backbone interact. energy: -1.134 local terms energy: -290.155156 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -60.657 flat angles P-C4'-P energy: -45.801 tors. eta vs tors. theta energy: -86.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -851.291161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.291161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.291161 (E_RNA) where: Base-Base interactions energy: -583.161 where: short stacking energy: -258.432 Base-Backbone interact. energy: -0.577 local terms energy: -267.553280 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -61.590 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -77.193 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -826.602151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.602151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.602151 (E_RNA) where: Base-Base interactions energy: -566.460 where: short stacking energy: -257.551 Base-Backbone interact. energy: -0.539 local terms energy: -259.603315 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -75.023 Dist. restrs. and SS energy: 0.000 (S_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: 156 Temperature: 1.050000 Total energy: -793.433533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.433533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.433533 (E_RNA) where: Base-Base interactions energy: -551.941 where: short stacking energy: -224.974 Base-Backbone interact. energy: -0.435 local terms energy: -241.057924 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -55.523 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -689.810366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.810366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.810366 (E_RNA) where: Base-Base interactions energy: -467.266 where: short stacking energy: -209.313 Base-Backbone interact. energy: -1.487 local terms energy: -221.057589 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -54.224 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: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -549.264282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.264282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.264282 (E_RNA) where: Base-Base interactions energy: -343.412 where: short stacking energy: -156.160 Base-Backbone interact. energy: 1.389 local terms energy: -207.240601 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.000 (S_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: 156 Temperature: 1.200000 Total energy: -511.297169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.297169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.297169 (E_RNA) where: Base-Base interactions energy: -300.141 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.462 local terms energy: -210.694318 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.000 (S_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: 156 Temperature: 1.250000 Total energy: -350.721009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.721009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.721009 (E_RNA) where: Base-Base interactions energy: -183.202 where: short stacking energy: -97.164 Base-Backbone interact. energy: -0.676 local terms energy: -166.842482 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -20.809 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: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -304.538827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.538827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.538827 (E_RNA) where: Base-Base interactions energy: -150.623 where: short stacking energy: -83.104 Base-Backbone interact. energy: -0.376 local terms energy: -153.539981 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -233.429931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.429931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.429931 (E_RNA) where: Base-Base interactions energy: -89.200 where: short stacking energy: -65.118 Base-Backbone interact. energy: -0.382 local terms energy: -143.847366 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -13.032 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: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -971.628626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.628626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.628626 (E_RNA) where: Base-Base interactions energy: -683.896 where: short stacking energy: -286.089 Base-Backbone interact. energy: -0.312 local terms energy: -287.420826 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -87.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -848.314432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.314432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.314432 (E_RNA) where: Base-Base interactions energy: -583.507 where: short stacking energy: -260.691 Base-Backbone interact. energy: -1.114 local terms energy: -263.693957 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -79.945 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: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -831.023140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.023140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.023140 (E_RNA) where: Base-Base interactions energy: -569.070 where: short stacking energy: -229.038 Base-Backbone interact. energy: -0.821 local terms energy: -261.133006 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -71.234 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: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -808.427192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.427192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.427192 (E_RNA) where: Base-Base interactions energy: -551.334 where: short stacking energy: -248.374 Base-Backbone interact. energy: -2.907 local terms energy: -254.186712 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -77.247 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: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -662.169611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.169611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.169611 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -211.699 Base-Backbone interact. energy: 0.242 local terms energy: -225.511649 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -63.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -513.717157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.717157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.717157 (E_RNA) where: Base-Base interactions energy: -322.376 where: short stacking energy: -158.435 Base-Backbone interact. energy: 0.001 local terms energy: -191.341526 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -38.027 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: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -594.705840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.705840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.705840 (E_RNA) where: Base-Base interactions energy: -378.632 where: short stacking energy: -200.075 Base-Backbone interact. energy: -0.264 local terms energy: -215.810653 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -374.931750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.931750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.931750 (E_RNA) where: Base-Base interactions energy: -209.368 where: short stacking energy: -126.973 Base-Backbone interact. energy: -0.304 local terms energy: -165.259689 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -29.021 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: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -286.735294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.735294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.735294 (E_RNA) where: Base-Base interactions energy: -138.291 where: short stacking energy: -92.776 Base-Backbone interact. energy: 1.119 local terms energy: -149.563833 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -5.923 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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -217.880303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.880303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.880303 (E_RNA) where: Base-Base interactions energy: -72.549 where: short stacking energy: -55.607 Base-Backbone interact. energy: 2.381 local terms energy: -147.712598 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: 6.567 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: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -945.558221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.558221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.558221 (E_RNA) where: Base-Base interactions energy: -659.016 where: short stacking energy: -273.878 Base-Backbone interact. energy: -0.860 local terms energy: -285.682187 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -81.455 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: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -860.015135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.015135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.015135 (E_RNA) where: Base-Base interactions energy: -581.530 where: short stacking energy: -255.137 Base-Backbone interact. energy: 0.627 local terms energy: -279.112498 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -78.627 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: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -844.419563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.419563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.419563 (E_RNA) where: Base-Base interactions energy: -576.797 where: short stacking energy: -241.195 Base-Backbone interact. energy: -0.885 local terms energy: -266.737345 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -77.992 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: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -776.627815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.627815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.627815 (E_RNA) where: Base-Base interactions energy: -512.158 where: short stacking energy: -229.416 Base-Backbone interact. energy: 1.996 local terms energy: -266.466259 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -69.342 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -659.668513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.668513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.668513 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -201.026 Base-Backbone interact. energy: 3.377 local terms energy: -217.989053 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -56.607 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: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -531.762476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.762476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.762476 (E_RNA) where: Base-Base interactions energy: -306.859 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.636 local terms energy: -224.267629 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -45.931 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: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -593.484063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.484063 (E_RNA) where: Base-Base interactions energy: -385.436 where: short stacking energy: -169.635 Base-Backbone interact. energy: -1.228 local terms energy: -206.820312 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.000 (S_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: 158 Temperature: 1.250000 Total energy: -343.866130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.866130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.866130 (E_RNA) where: Base-Base interactions energy: -168.872 where: short stacking energy: -97.704 Base-Backbone interact. energy: -0.082 local terms energy: -174.911574 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -288.804363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.804363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.804363 (E_RNA) where: Base-Base interactions energy: -142.288 where: short stacking energy: -95.820 Base-Backbone interact. energy: -0.702 local terms energy: -145.815065 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -9.957 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: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -243.963129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.963129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.963129 (E_RNA) where: Base-Base interactions energy: -106.606 where: short stacking energy: -72.569 Base-Backbone interact. energy: -0.986 local terms energy: -136.371023 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: 3.978 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: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -966.803863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.803863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.803863 (E_RNA) where: Base-Base interactions energy: -664.300 where: short stacking energy: -279.586 Base-Backbone interact. energy: -0.387 local terms energy: -302.117244 where: bonds (distance) C4'-P energy: -59.628 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -45.633 tors. eta vs tors. theta energy: -88.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -843.896130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.896130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.896130 (E_RNA) where: Base-Base interactions energy: -576.573 where: short stacking energy: -237.141 Base-Backbone interact. energy: -1.912 local terms energy: -265.411326 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -71.471 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -839.555510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.555510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.555510 (E_RNA) where: Base-Base interactions energy: -566.265 where: short stacking energy: -235.993 Base-Backbone interact. energy: -0.310 local terms energy: -272.980963 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -44.721 tors. eta vs tors. theta energy: -75.497 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: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -772.463454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.463454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.463454 (E_RNA) where: Base-Base interactions energy: -532.191 where: short stacking energy: -220.150 Base-Backbone interact. energy: -1.928 local terms energy: -238.343948 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -61.084 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -638.378254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.378254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.378254 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -192.033 Base-Backbone interact. energy: -1.871 local terms energy: -210.255702 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -608.052748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.052748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052748 (E_RNA) where: Base-Base interactions energy: -383.583 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.976 local terms energy: -223.493236 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -49.058 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -513.625746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.625746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.625746 (E_RNA) where: Base-Base interactions energy: -300.851 where: short stacking energy: -143.495 Base-Backbone interact. energy: 0.698 local terms energy: -213.473252 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -40.065 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: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -338.212073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.212073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.212073 (E_RNA) where: Base-Base interactions energy: -182.408 where: short stacking energy: -107.985 Base-Backbone interact. energy: -0.434 local terms energy: -155.370531 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -11.540 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -276.159916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.159916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.159916 (E_RNA) where: Base-Base interactions energy: -136.272 where: short stacking energy: -85.106 Base-Backbone interact. energy: -1.069 local terms energy: -138.818522 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -10.845 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -275.596179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.596179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.596179 (E_RNA) where: Base-Base interactions energy: -141.679 where: short stacking energy: -78.995 Base-Backbone interact. energy: -0.827 local terms energy: -133.090178 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: 3.969 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: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -936.032099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.032099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.032099 (E_RNA) where: Base-Base interactions energy: -643.201 where: short stacking energy: -274.872 Base-Backbone interact. energy: -0.566 local terms energy: -292.264522 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -80.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -858.442076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.442076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.442076 (E_RNA) where: Base-Base interactions energy: -591.040 where: short stacking energy: -245.403 Base-Backbone interact. energy: -0.115 local terms energy: -267.287660 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -75.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -833.942526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.942526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.942526 (E_RNA) where: Base-Base interactions energy: -570.303 where: short stacking energy: -256.487 Base-Backbone interact. energy: -0.363 local terms energy: -263.276709 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -74.859 Dist. restrs. and SS energy: 0.000 (S_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: 160 Temperature: 1.050000 Total energy: -788.374583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.374583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.374583 (E_RNA) where: Base-Base interactions energy: -520.067 where: short stacking energy: -224.491 Base-Backbone interact. energy: -2.278 local terms energy: -266.029266 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -639.114692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.114692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.114692 (E_RNA) where: Base-Base interactions energy: -411.709 where: short stacking energy: -185.405 Base-Backbone interact. energy: -1.784 local terms energy: -225.621614 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -58.457 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -641.086829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.086829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.086829 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -207.116 Base-Backbone interact. energy: 2.119 local terms energy: -216.904092 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -64.283 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -519.804767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.804767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.804767 (E_RNA) where: Base-Base interactions energy: -324.401 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.675 local terms energy: -194.728647 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -34.632 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: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -356.736000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.736000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.736000 (E_RNA) where: Base-Base interactions energy: -191.619 where: short stacking energy: -102.655 Base-Backbone interact. energy: -0.545 local terms energy: -164.571240 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -11.200 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: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -292.732206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.732206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.732206 (E_RNA) where: Base-Base interactions energy: -133.817 where: short stacking energy: -79.750 Base-Backbone interact. energy: 7.025 local terms energy: -165.940206 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -251.974675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.974675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.974675 (E_RNA) where: Base-Base interactions energy: -87.088 where: short stacking energy: -79.814 Base-Backbone interact. energy: -1.022 local terms energy: -163.865542 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -10.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -947.986564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.986564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.986564 (E_RNA) where: Base-Base interactions energy: -671.332 where: short stacking energy: -285.738 Base-Backbone interact. energy: -0.685 local terms energy: -275.969447 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -83.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -858.186712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.186712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.186712 (E_RNA) where: Base-Base interactions energy: -593.391 where: short stacking energy: -254.357 Base-Backbone interact. energy: -0.297 local terms energy: -264.498145 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -77.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -839.903084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.903084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.903084 (E_RNA) where: Base-Base interactions energy: -569.772 where: short stacking energy: -244.857 Base-Backbone interact. energy: -0.057 local terms energy: -270.073782 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -75.719 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: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -776.479024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.479024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.479024 (E_RNA) where: Base-Base interactions energy: -525.978 where: short stacking energy: -214.486 Base-Backbone interact. energy: -0.691 local terms energy: -249.809851 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -59.145 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: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -649.737638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.737638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.737638 (E_RNA) where: Base-Base interactions energy: -413.719 where: short stacking energy: -185.834 Base-Backbone interact. energy: 0.024 local terms energy: -236.042609 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.000 (S_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: 161 Temperature: 1.150000 Total energy: -619.355449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.355449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.355449 (E_RNA) where: Base-Base interactions energy: -389.684 where: short stacking energy: -183.180 Base-Backbone interact. energy: -2.801 local terms energy: -226.871077 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -57.851 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: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -509.503361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.503361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.503361 (E_RNA) where: Base-Base interactions energy: -304.271 where: short stacking energy: -159.322 Base-Backbone interact. energy: -1.160 local terms energy: -204.072572 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.000 (S_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: 161 Temperature: 1.250000 Total energy: -327.660323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.660323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.660323 (E_RNA) where: Base-Base interactions energy: -156.429 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.215 local terms energy: -171.016780 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -5.646 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -228.778320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.778320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.778320 (E_RNA) where: Base-Base interactions energy: -77.675 where: short stacking energy: -67.613 Base-Backbone interact. energy: 1.677 local terms energy: -152.780369 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -3.813 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: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -232.572899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.572899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.572899 (E_RNA) where: Base-Base interactions energy: -103.178 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.943 local terms energy: -128.452403 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: 6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -944.114789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.114789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.114789 (E_RNA) where: Base-Base interactions energy: -657.832 where: short stacking energy: -285.074 Base-Backbone interact. energy: 0.288 local terms energy: -286.570581 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -84.082 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: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -853.873973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.873973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.873973 (E_RNA) where: Base-Base interactions energy: -584.973 where: short stacking energy: -247.355 Base-Backbone interact. energy: 1.348 local terms energy: -270.248715 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -75.110 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: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -837.695686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.695686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.695686 (E_RNA) where: Base-Base interactions energy: -571.616 where: short stacking energy: -246.402 Base-Backbone interact. energy: -0.416 local terms energy: -265.664079 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -76.287 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: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -790.600377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.600377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.600377 (E_RNA) where: Base-Base interactions energy: -546.550 where: short stacking energy: -212.824 Base-Backbone interact. energy: -0.603 local terms energy: -243.447994 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -667.221845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.221845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.221845 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -201.846 Base-Backbone interact. energy: -0.528 local terms energy: -234.339114 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -57.069 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: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -591.814254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.814254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.814254 (E_RNA) where: Base-Base interactions energy: -370.783 where: short stacking energy: -171.100 Base-Backbone interact. energy: -1.849 local terms energy: -219.182373 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.000 (S_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: 162 Temperature: 1.200000 Total energy: -511.579573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.579573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.579573 (E_RNA) where: Base-Base interactions energy: -312.212 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.732 local terms energy: -198.636076 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -43.267 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: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -345.364483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.364483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.364483 (E_RNA) where: Base-Base interactions energy: -185.726 where: short stacking energy: -99.150 Base-Backbone interact. energy: -1.282 local terms energy: -158.356123 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_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: 162 Temperature: 1.300000 Total energy: -224.617106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.617106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.617106 (E_RNA) where: Base-Base interactions energy: -84.306 where: short stacking energy: -56.413 Base-Backbone interact. energy: 0.353 local terms energy: -140.664213 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: 11.945 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: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -218.050782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.050782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.050782 (E_RNA) where: Base-Base interactions energy: -61.722 where: short stacking energy: -52.508 Base-Backbone interact. energy: 0.180 local terms energy: -156.508201 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: 6.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -945.070558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.070558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.070558 (E_RNA) where: Base-Base interactions energy: -663.198 where: short stacking energy: -289.880 Base-Backbone interact. energy: -1.002 local terms energy: -280.870595 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -80.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -850.365123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.365123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.365123 (E_RNA) where: Base-Base interactions energy: -580.377 where: short stacking energy: -244.125 Base-Backbone interact. energy: -0.370 local terms energy: -269.618249 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -75.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -843.287528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.287528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.287528 (E_RNA) where: Base-Base interactions energy: -580.636 where: short stacking energy: -246.725 Base-Backbone interact. energy: -0.969 local terms energy: -261.683028 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -57.805 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -78.310 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: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -787.152520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.152520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.152520 (E_RNA) where: Base-Base interactions energy: -533.331 where: short stacking energy: -227.344 Base-Backbone interact. energy: 0.810 local terms energy: -254.631770 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -65.458 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: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -640.601257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.601257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.601257 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -188.270 Base-Backbone interact. energy: -0.700 local terms energy: -210.657548 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -51.750 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -605.691237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.691237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.691237 (E_RNA) where: Base-Base interactions energy: -402.807 where: short stacking energy: -181.766 Base-Backbone interact. energy: 1.898 local terms energy: -204.783055 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.000 (S_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: 163 Temperature: 1.200000 Total energy: -510.148681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.148681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.148681 (E_RNA) where: Base-Base interactions energy: -303.379 where: short stacking energy: -157.378 Base-Backbone interact. energy: 0.602 local terms energy: -207.371471 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -367.320779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.320779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.320779 (E_RNA) where: Base-Base interactions energy: -199.297 where: short stacking energy: -126.980 Base-Backbone interact. energy: 4.149 local terms energy: -172.172204 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -23.174 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -226.825419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.825419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.825419 (E_RNA) where: Base-Base interactions energy: -87.736 where: short stacking energy: -69.039 Base-Backbone interact. energy: -2.530 local terms energy: -136.559437 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: 3.520 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: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -209.434997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.434997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.434997 (E_RNA) where: Base-Base interactions energy: -82.819 where: short stacking energy: -61.829 Base-Backbone interact. energy: 1.698 local terms energy: -128.313858 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: 12.599 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: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -935.834502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.834502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.834502 (E_RNA) where: Base-Base interactions energy: -646.428 where: short stacking energy: -273.415 Base-Backbone interact. energy: 0.699 local terms energy: -290.106123 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -87.090 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: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -860.556752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.556752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.556752 (E_RNA) where: Base-Base interactions energy: -599.745 where: short stacking energy: -246.798 Base-Backbone interact. energy: -2.023 local terms energy: -258.789018 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -70.411 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: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -843.246198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.246198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.246198 (E_RNA) where: Base-Base interactions energy: -581.298 where: short stacking energy: -259.064 Base-Backbone interact. energy: 2.415 local terms energy: -264.362537 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -72.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -800.654852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.654852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.654852 (E_RNA) where: Base-Base interactions energy: -540.174 where: short stacking energy: -238.729 Base-Backbone interact. energy: -0.288 local terms energy: -260.192340 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -72.264 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: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -657.446342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.446342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.446342 (E_RNA) where: Base-Base interactions energy: -441.266 where: short stacking energy: -177.400 Base-Backbone interact. energy: -1.284 local terms energy: -214.895576 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.000 (S_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: 164 Temperature: 1.150000 Total energy: -604.654962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.654962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.654962 (E_RNA) where: Base-Base interactions energy: -377.860 where: short stacking energy: -180.039 Base-Backbone interact. energy: 0.403 local terms energy: -227.197764 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 0.000 (S_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: 164 Temperature: 1.200000 Total energy: -532.951690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.951690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.951690 (E_RNA) where: Base-Base interactions energy: -337.130 where: short stacking energy: -166.952 Base-Backbone interact. energy: -2.232 local terms energy: -193.589996 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -39.649 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -361.770792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.770792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.770792 (E_RNA) where: Base-Base interactions energy: -198.929 where: short stacking energy: -107.958 Base-Backbone interact. energy: -1.957 local terms energy: -160.884854 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 0.000 (S_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: 164 Temperature: 1.300000 Total energy: -220.576719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.576719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.576719 (E_RNA) where: Base-Base interactions energy: -63.897 where: short stacking energy: -60.218 Base-Backbone interact. energy: -0.485 local terms energy: -156.195279 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -0.796 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: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -207.294707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.294707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.294707 (E_RNA) where: Base-Base interactions energy: -61.343 where: short stacking energy: -55.474 Base-Backbone interact. energy: -0.826 local terms energy: -145.125572 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: 1.011 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: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -943.392824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.392824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.392824 (E_RNA) where: Base-Base interactions energy: -651.144 where: short stacking energy: -284.882 Base-Backbone interact. energy: -0.573 local terms energy: -291.676010 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -87.463 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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -843.102751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.102751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.102751 (E_RNA) where: Base-Base interactions energy: -582.819 where: short stacking energy: -249.702 Base-Backbone interact. energy: -0.193 local terms energy: -260.091135 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -76.044 Dist. restrs. and SS energy: 0.000 (S_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: 165 Temperature: 1.000000 Total energy: -846.039977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.039977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.039977 (E_RNA) where: Base-Base interactions energy: -575.122 where: short stacking energy: -250.616 Base-Backbone interact. energy: -2.531 local terms energy: -268.386668 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -79.576 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: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -777.757664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.757664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.757664 (E_RNA) where: Base-Base interactions energy: -531.767 where: short stacking energy: -224.531 Base-Backbone interact. energy: -0.082 local terms energy: -245.908279 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -66.097 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: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -710.510078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.510078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.510078 (E_RNA) where: Base-Base interactions energy: -466.169 where: short stacking energy: -205.205 Base-Backbone interact. energy: -0.533 local terms energy: -243.807737 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -54.975 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: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -567.188971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.188971 (E_RNA) where: Base-Base interactions energy: -350.236 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.115 local terms energy: -216.838012 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.000 (S_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: 165 Temperature: 1.200000 Total energy: -545.087141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.087141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.087141 (E_RNA) where: Base-Base interactions energy: -343.387 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.189 local terms energy: -201.511138 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -37.605 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -354.912545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.912545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.912545 (E_RNA) where: Base-Base interactions energy: -190.139 where: short stacking energy: -114.974 Base-Backbone interact. energy: 2.356 local terms energy: -167.128750 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -19.727 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -242.653610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.653610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.653610 (E_RNA) where: Base-Base interactions energy: -94.943 where: short stacking energy: -75.142 Base-Backbone interact. energy: 7.319 local terms energy: -155.029814 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -3.053 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: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -223.181648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.181648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.181648 (E_RNA) where: Base-Base interactions energy: -86.175 where: short stacking energy: -55.912 Base-Backbone interact. energy: -1.002 local terms energy: -136.004398 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: 4.869 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: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -947.687900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.687900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.687900 (E_RNA) where: Base-Base interactions energy: -654.649 where: short stacking energy: -283.713 Base-Backbone interact. energy: -0.530 local terms energy: -292.508949 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -90.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -858.087095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.087095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.087095 (E_RNA) where: Base-Base interactions energy: -585.657 where: short stacking energy: -240.483 Base-Backbone interact. energy: -0.121 local terms energy: -272.308565 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -76.105 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: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -847.448293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.448293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.448293 (E_RNA) where: Base-Base interactions energy: -576.703 where: short stacking energy: -251.698 Base-Backbone interact. energy: -1.617 local terms energy: -269.128933 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -78.200 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: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -757.910436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.910436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.910436 (E_RNA) where: Base-Base interactions energy: -498.534 where: short stacking energy: -200.350 Base-Backbone interact. energy: -2.221 local terms energy: -257.155750 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -65.006 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: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -664.821731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.821731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.821731 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -192.638 Base-Backbone interact. energy: 0.275 local terms energy: -222.335229 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -51.538 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: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -610.682707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.682707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.682707 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -168.684 Base-Backbone interact. energy: 0.160 local terms energy: -213.052090 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -39.576 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: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -563.302611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.302611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.302611 (E_RNA) where: Base-Base interactions energy: -352.405 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.803 local terms energy: -210.093903 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -57.664 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: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -358.448295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.448295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.448295 (E_RNA) where: Base-Base interactions energy: -183.113 where: short stacking energy: -117.326 Base-Backbone interact. energy: -1.531 local terms energy: -173.804276 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -5.260 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: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -226.461351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.461351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.461351 (E_RNA) where: Base-Base interactions energy: -74.569 where: short stacking energy: -66.968 Base-Backbone interact. energy: 1.319 local terms energy: -153.211557 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_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: 166 Temperature: 1.350000 Total energy: -223.056933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.056933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.056933 (E_RNA) where: Base-Base interactions energy: -80.005 where: short stacking energy: -69.523 Base-Backbone interact. energy: 1.610 local terms energy: -144.661456 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -2.277 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: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -951.888962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.888962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.888962 (E_RNA) where: Base-Base interactions energy: -658.551 where: short stacking energy: -288.305 Base-Backbone interact. energy: -0.126 local terms energy: -293.211292 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -84.009 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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -879.364388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.364388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.364388 (E_RNA) where: Base-Base interactions energy: -602.373 where: short stacking energy: -252.797 Base-Backbone interact. energy: -2.360 local terms energy: -274.632077 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -75.297 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: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -831.431360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.431360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.431360 (E_RNA) where: Base-Base interactions energy: -572.660 where: short stacking energy: -250.654 Base-Backbone interact. energy: -0.944 local terms energy: -257.827167 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -68.845 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: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -789.112695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.112695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.112695 (E_RNA) where: Base-Base interactions energy: -538.478 where: short stacking energy: -216.794 Base-Backbone interact. energy: 0.465 local terms energy: -251.099694 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -66.807 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: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -639.402098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.402098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.402098 (E_RNA) where: Base-Base interactions energy: -417.966 where: short stacking energy: -199.740 Base-Backbone interact. energy: -1.563 local terms energy: -219.872110 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -41.376 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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -640.128050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.128050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.128050 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -170.437 Base-Backbone interact. energy: -0.083 local terms energy: -214.964338 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -42.910 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: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -543.382494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.382494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.382494 (E_RNA) where: Base-Base interactions energy: -352.788 where: short stacking energy: -174.642 Base-Backbone interact. energy: 3.900 local terms energy: -194.493892 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.000 (S_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: 167 Temperature: 1.250000 Total energy: -407.621907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.621907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.621907 (E_RNA) where: Base-Base interactions energy: -239.653 where: short stacking energy: -124.968 Base-Backbone interact. energy: 0.693 local terms energy: -168.661457 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -237.255936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.255936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.255936 (E_RNA) where: Base-Base interactions energy: -91.531 where: short stacking energy: -85.027 Base-Backbone interact. energy: -1.658 local terms energy: -144.067146 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -7.233 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: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -235.226415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.226415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.226415 (E_RNA) where: Base-Base interactions energy: -78.911 where: short stacking energy: -76.362 Base-Backbone interact. energy: 0.320 local terms energy: -156.634627 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -950.573438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.573438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.573438 (E_RNA) where: Base-Base interactions energy: -657.589 where: short stacking energy: -296.948 Base-Backbone interact. energy: -0.309 local terms energy: -292.675033 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -90.383 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: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -841.171610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.171610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.171610 (E_RNA) where: Base-Base interactions energy: -585.979 where: short stacking energy: -246.382 Base-Backbone interact. energy: -0.932 local terms energy: -254.260838 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -68.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -821.135732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.135732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.135732 (E_RNA) where: Base-Base interactions energy: -563.901 where: short stacking energy: -231.724 Base-Backbone interact. energy: -0.158 local terms energy: -257.076584 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -78.982 Dist. restrs. and SS energy: 0.000 (S_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: 168 Temperature: 1.050000 Total energy: -786.718545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.718545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.718545 (E_RNA) where: Base-Base interactions energy: -543.025 where: short stacking energy: -204.561 Base-Backbone interact. energy: 6.985 local terms energy: -250.678495 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -65.409 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: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -648.453652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.453652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.453652 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -183.676 Base-Backbone interact. energy: -0.650 local terms energy: -217.523077 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -50.911 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: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -602.596521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.596521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.596521 (E_RNA) where: Base-Base interactions energy: -379.254 where: short stacking energy: -175.834 Base-Backbone interact. energy: -0.399 local terms energy: -222.943962 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -50.407 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: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -549.087116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.087116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.087116 (E_RNA) where: Base-Base interactions energy: -329.548 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.937 local terms energy: -218.601979 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -353.214361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.214361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.214361 (E_RNA) where: Base-Base interactions energy: -211.548 where: short stacking energy: -99.221 Base-Backbone interact. energy: -0.717 local terms energy: -140.949601 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -8.735 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -248.447576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.447576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.447576 (E_RNA) where: Base-Base interactions energy: -93.780 where: short stacking energy: -77.439 Base-Backbone interact. energy: 0.551 local terms energy: -155.218648 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: 2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -219.293897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.293897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.293897 (E_RNA) where: Base-Base interactions energy: -66.744 where: short stacking energy: -54.449 Base-Backbone interact. energy: -1.627 local terms energy: -150.922386 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: 13.213 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: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -939.075345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.075345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.075345 (E_RNA) where: Base-Base interactions energy: -665.331 where: short stacking energy: -287.813 Base-Backbone interact. energy: -0.366 local terms energy: -273.378920 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -86.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -830.699755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.699755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.699755 (E_RNA) where: Base-Base interactions energy: -579.140 where: short stacking energy: -237.688 Base-Backbone interact. energy: -1.010 local terms energy: -250.549767 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -69.921 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: 169 Temperature: 1.000000 Total energy: -831.526339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.526339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.526339 (E_RNA) where: Base-Base interactions energy: -567.448 where: short stacking energy: -247.320 Base-Backbone interact. energy: -1.444 local terms energy: -262.634255 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -78.867 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: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -813.875310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.875310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.875310 (E_RNA) where: Base-Base interactions energy: -550.457 where: short stacking energy: -223.560 Base-Backbone interact. energy: 1.235 local terms energy: -264.653095 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -73.390 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -693.753736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.753736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.753736 (E_RNA) where: Base-Base interactions energy: -449.871 where: short stacking energy: -217.399 Base-Backbone interact. energy: -0.941 local terms energy: -242.941466 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -61.672 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: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -646.319055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.319055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.319055 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -195.171 Base-Backbone interact. energy: -1.072 local terms energy: -229.972932 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.000 (S_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: 169 Temperature: 1.200000 Total energy: -523.527089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.527089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.527089 (E_RNA) where: Base-Base interactions energy: -311.012 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.974 local terms energy: -211.540445 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -44.333 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: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -311.200297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.200297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.200297 (E_RNA) where: Base-Base interactions energy: -145.179 where: short stacking energy: -79.475 Base-Backbone interact. energy: -0.291 local terms energy: -165.730048 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -8.897 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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -237.854014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.854014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.854014 (E_RNA) where: Base-Base interactions energy: -83.576 where: short stacking energy: -73.493 Base-Backbone interact. energy: 0.050 local terms energy: -154.327966 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: 0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -218.733347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.733347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.733347 (E_RNA) where: Base-Base interactions energy: -89.352 where: short stacking energy: -74.562 Base-Backbone interact. energy: 0.490 local terms energy: -129.871119 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: 0.815 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: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -953.365837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.365837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.365837 (E_RNA) where: Base-Base interactions energy: -660.604 where: short stacking energy: -296.747 Base-Backbone interact. energy: 0.464 local terms energy: -293.226038 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -92.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -836.930209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.930209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.930209 (E_RNA) where: Base-Base interactions energy: -566.375 where: short stacking energy: -246.353 Base-Backbone interact. energy: -0.950 local terms energy: -269.605145 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -76.698 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -828.851877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.851877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.851877 (E_RNA) where: Base-Base interactions energy: -557.701 where: short stacking energy: -230.037 Base-Backbone interact. energy: -0.764 local terms energy: -270.386990 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -71.059 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: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -827.144789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.144789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.144789 (E_RNA) where: Base-Base interactions energy: -572.817 where: short stacking energy: -251.276 Base-Backbone interact. energy: -0.669 local terms energy: -253.658651 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -74.117 Dist. restrs. and SS energy: 0.000 (S_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: 170 Temperature: 1.100000 Total energy: -694.422832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.422832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.422832 (E_RNA) where: Base-Base interactions energy: -449.271 where: short stacking energy: -207.978 Base-Backbone interact. energy: -0.525 local terms energy: -244.626383 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -57.330 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: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -656.681673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.681673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.681673 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -194.001 Base-Backbone interact. energy: 1.200 local terms energy: -223.146017 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -61.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -533.433586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.433586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.433586 (E_RNA) where: Base-Base interactions energy: -329.304 where: short stacking energy: -151.091 Base-Backbone interact. energy: -2.147 local terms energy: -201.983186 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -35.812 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: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -313.095943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.095943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.095943 (E_RNA) where: Base-Base interactions energy: -162.708 where: short stacking energy: -65.166 Base-Backbone interact. energy: 0.545 local terms energy: -150.932737 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: 2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -226.278798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.278798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.278798 (E_RNA) where: Base-Base interactions energy: -80.891 where: short stacking energy: -71.256 Base-Backbone interact. energy: 2.654 local terms energy: -148.042126 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: 7.192 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -229.453735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.453735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.453735 (E_RNA) where: Base-Base interactions energy: -78.721 where: short stacking energy: -71.669 Base-Backbone interact. energy: -0.282 local terms energy: -150.450670 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -944.616288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.616288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.616288 (E_RNA) where: Base-Base interactions energy: -647.348 where: short stacking energy: -266.881 Base-Backbone interact. energy: -0.994 local terms energy: -296.274288 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -83.500 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: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -811.321637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.321637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.321637 (E_RNA) where: Base-Base interactions energy: -547.228 where: short stacking energy: -250.699 Base-Backbone interact. energy: -0.859 local terms energy: -263.234545 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -75.474 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: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -811.771692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.771692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.771692 (E_RNA) where: Base-Base interactions energy: -549.896 where: short stacking energy: -237.787 Base-Backbone interact. energy: 0.392 local terms energy: -262.267728 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -73.699 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: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -796.339837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.339837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.339837 (E_RNA) where: Base-Base interactions energy: -551.836 where: short stacking energy: -240.182 Base-Backbone interact. energy: -0.669 local terms energy: -243.834822 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -69.444 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -695.475872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.475872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.475872 (E_RNA) where: Base-Base interactions energy: -459.776 where: short stacking energy: -210.276 Base-Backbone interact. energy: -2.411 local terms energy: -233.288873 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -59.975 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: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -647.705001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.705001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.705001 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -174.913 Base-Backbone interact. energy: -2.641 local terms energy: -210.851222 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -479.235204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.235204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.235204 (E_RNA) where: Base-Base interactions energy: -296.888 where: short stacking energy: -148.873 Base-Backbone interact. energy: -2.685 local terms energy: -179.662602 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.000 (S_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: 171 Temperature: 1.250000 Total energy: -345.263925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.263925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.263925 (E_RNA) where: Base-Base interactions energy: -167.177 where: short stacking energy: -110.924 Base-Backbone interact. energy: 1.348 local terms energy: -179.435065 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -13.636 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -225.551865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.551865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.551865 (E_RNA) where: Base-Base interactions energy: -71.907 where: short stacking energy: -47.967 Base-Backbone interact. energy: -0.855 local terms energy: -152.789645 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: 7.672 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: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -213.245480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.245480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.245480 (E_RNA) where: Base-Base interactions energy: -75.161 where: short stacking energy: -73.337 Base-Backbone interact. energy: -0.442 local terms energy: -137.642427 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -3.633 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: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -955.538165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.538165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.538165 (E_RNA) where: Base-Base interactions energy: -657.320 where: short stacking energy: -290.710 Base-Backbone interact. energy: -0.744 local terms energy: -297.473495 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -87.458 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: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -821.882728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.882728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.882728 (E_RNA) where: Base-Base interactions energy: -553.467 where: short stacking energy: -240.294 Base-Backbone interact. energy: -1.701 local terms energy: -266.714312 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -72.016 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: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -825.302901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.302901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.302901 (E_RNA) where: Base-Base interactions energy: -563.701 where: short stacking energy: -256.251 Base-Backbone interact. energy: -0.115 local terms energy: -261.486068 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -76.855 Dist. restrs. and SS energy: 0.000 (S_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: 172 Temperature: 1.050000 Total energy: -794.915759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.915759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.915759 (E_RNA) where: Base-Base interactions energy: -535.634 where: short stacking energy: -239.527 Base-Backbone interact. energy: -0.211 local terms energy: -259.070294 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -680.368261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.368261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.368261 (E_RNA) where: Base-Base interactions energy: -436.312 where: short stacking energy: -197.701 Base-Backbone interact. energy: 0.395 local terms energy: -244.451134 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -65.594 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: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -652.250958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.250958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.250958 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -191.322 Base-Backbone interact. energy: -1.156 local terms energy: -217.748405 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -52.655 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: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -502.684131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.684131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.684131 (E_RNA) where: Base-Base interactions energy: -312.658 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.454 local terms energy: -189.572504 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -37.398 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -322.457682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.457682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.457682 (E_RNA) where: Base-Base interactions energy: -172.962 where: short stacking energy: -100.753 Base-Backbone interact. energy: -0.786 local terms energy: -148.709643 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -5.224 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -229.888659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.888659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.888659 (E_RNA) where: Base-Base interactions energy: -77.572 where: short stacking energy: -57.643 Base-Backbone interact. energy: -0.591 local terms energy: -151.726274 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: 1.293 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: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -223.128260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.128260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.128260 (E_RNA) where: Base-Base interactions energy: -81.768 where: short stacking energy: -51.613 Base-Backbone interact. energy: -1.264 local terms energy: -140.096198 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: 12.030 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: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -960.354283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.354283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.354283 (E_RNA) where: Base-Base interactions energy: -659.110 where: short stacking energy: -285.317 Base-Backbone interact. energy: -0.419 local terms energy: -300.825290 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -89.377 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -826.080228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.080228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.080228 (E_RNA) where: Base-Base interactions energy: -562.103 where: short stacking energy: -251.259 Base-Backbone interact. energy: -1.535 local terms energy: -262.442479 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -75.619 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -798.859667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.859667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.859667 (E_RNA) where: Base-Base interactions energy: -538.543 where: short stacking energy: -239.212 Base-Backbone interact. energy: -0.219 local terms energy: -260.096713 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -69.176 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -819.763181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.763181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.763181 (E_RNA) where: Base-Base interactions energy: -553.081 where: short stacking energy: -246.249 Base-Backbone interact. energy: -0.263 local terms energy: -266.419362 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -79.640 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: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -668.400799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.400799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.400799 (E_RNA) where: Base-Base interactions energy: -445.887 where: short stacking energy: -200.889 Base-Backbone interact. energy: 0.048 local terms energy: -222.561823 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -57.341 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: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -639.066704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.066704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.066704 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -178.823 Base-Backbone interact. energy: -1.656 local terms energy: -214.982145 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -47.382 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: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -413.380291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.380291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.380291 (E_RNA) where: Base-Base interactions energy: -247.089 where: short stacking energy: -119.414 Base-Backbone interact. energy: -0.315 local terms energy: -165.976274 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -338.368044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.368044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.368044 (E_RNA) where: Base-Base interactions energy: -166.078 where: short stacking energy: -109.029 Base-Backbone interact. energy: -2.243 local terms energy: -170.046723 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -13.992 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -274.122271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.122271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.122271 (E_RNA) where: Base-Base interactions energy: -116.717 where: short stacking energy: -86.284 Base-Backbone interact. energy: 0.020 local terms energy: -157.425838 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -6.909 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: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -245.426011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.426011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.426011 (E_RNA) where: Base-Base interactions energy: -112.436 where: short stacking energy: -68.191 Base-Backbone interact. energy: 0.255 local terms energy: -133.245059 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: 8.568 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: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -958.956787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.956787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.956787 (E_RNA) where: Base-Base interactions energy: -660.372 where: short stacking energy: -291.855 Base-Backbone interact. energy: -0.390 local terms energy: -298.194581 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -48.370 tors. eta vs tors. theta energy: -89.480 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: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -843.977441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.977441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.977441 (E_RNA) where: Base-Base interactions energy: -568.040 where: short stacking energy: -240.482 Base-Backbone interact. energy: 0.557 local terms energy: -276.494102 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -71.979 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: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -803.544043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.544043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.544043 (E_RNA) where: Base-Base interactions energy: -552.361 where: short stacking energy: -210.694 Base-Backbone interact. energy: -0.586 local terms energy: -250.597406 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -58.985 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -796.359749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.359749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.359749 (E_RNA) where: Base-Base interactions energy: -538.244 where: short stacking energy: -221.338 Base-Backbone interact. energy: -0.312 local terms energy: -257.803708 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -71.178 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: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -690.000447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.000447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.000447 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -203.127 Base-Backbone interact. energy: -1.484 local terms energy: -250.930572 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -56.698 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: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -621.203375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.203375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.203375 (E_RNA) where: Base-Base interactions energy: -411.635 where: short stacking energy: -171.769 Base-Backbone interact. energy: -1.788 local terms energy: -207.780040 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -43.207 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: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -378.361066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.361066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.361066 (E_RNA) where: Base-Base interactions energy: -194.159 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.479 local terms energy: -183.723039 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -21.345 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: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -273.571398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.571398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.571398 (E_RNA) where: Base-Base interactions energy: -120.668 where: short stacking energy: -63.618 Base-Backbone interact. energy: -1.137 local terms energy: -151.766516 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -280.554176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.554176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.554176 (E_RNA) where: Base-Base interactions energy: -133.951 where: short stacking energy: -76.601 Base-Backbone interact. energy: 3.987 local terms energy: -150.590001 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: 7.091 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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -232.218762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.218762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.218762 (E_RNA) where: Base-Base interactions energy: -107.252 where: short stacking energy: -73.418 Base-Backbone interact. energy: -0.782 local terms energy: -124.184258 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: 7.550 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: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -950.078917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.078917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.078917 (E_RNA) where: Base-Base interactions energy: -660.003 where: short stacking energy: -285.302 Base-Backbone interact. energy: -0.773 local terms energy: -289.302970 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -85.870 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: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -842.935884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.935884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.935884 (E_RNA) where: Base-Base interactions energy: -578.537 where: short stacking energy: -242.264 Base-Backbone interact. energy: -1.046 local terms energy: -263.353151 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -67.348 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: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -806.092755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.092755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.092755 (E_RNA) where: Base-Base interactions energy: -562.794 where: short stacking energy: -244.689 Base-Backbone interact. energy: -0.485 local terms energy: -242.813484 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -71.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -739.464735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.464735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.464735 (E_RNA) where: Base-Base interactions energy: -498.679 where: short stacking energy: -209.079 Base-Backbone interact. energy: 0.822 local terms energy: -241.607598 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -61.519 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: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -678.416298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.416298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.416298 (E_RNA) where: Base-Base interactions energy: -461.727 where: short stacking energy: -184.153 Base-Backbone interact. energy: 5.996 local terms energy: -222.685329 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -54.416 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: 175 Temperature: 1.150000 Total energy: -643.513911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.513911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.513911 (E_RNA) where: Base-Base interactions energy: -415.183 where: short stacking energy: -187.594 Base-Backbone interact. energy: -1.234 local terms energy: -227.096967 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -52.079 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -360.086748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.086748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.086748 (E_RNA) where: Base-Base interactions energy: -162.933 where: short stacking energy: -96.690 Base-Backbone interact. energy: -1.169 local terms energy: -195.984572 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -10.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -274.503472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.503472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.503472 (E_RNA) where: Base-Base interactions energy: -123.231 where: short stacking energy: -82.451 Base-Backbone interact. energy: -0.949 local terms energy: -150.323067 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_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: 175 Temperature: 1.300000 Total energy: -241.011851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.011851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.011851 (E_RNA) where: Base-Base interactions energy: -87.618 where: short stacking energy: -70.458 Base-Backbone interact. energy: 0.637 local terms energy: -154.030986 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: 0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -216.273359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.273359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.273359 (E_RNA) where: Base-Base interactions energy: -81.530 where: short stacking energy: -60.635 Base-Backbone interact. energy: -0.707 local terms energy: -134.035674 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: 13.231 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: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -939.255035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.255035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.255035 (E_RNA) where: Base-Base interactions energy: -648.978 where: short stacking energy: -280.804 Base-Backbone interact. energy: -0.110 local terms energy: -290.166885 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -80.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -841.114241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.114241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.114241 (E_RNA) where: Base-Base interactions energy: -572.233 where: short stacking energy: -225.685 Base-Backbone interact. energy: -1.509 local terms energy: -267.371911 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -76.699 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: 176 Temperature: 1.000000 Total energy: -788.104239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.104239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.104239 (E_RNA) where: Base-Base interactions energy: -539.870 where: short stacking energy: -243.684 Base-Backbone interact. energy: -0.141 local terms energy: -248.092347 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -67.500 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -746.538409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.538409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.538409 (E_RNA) where: Base-Base interactions energy: -503.999 where: short stacking energy: -211.654 Base-Backbone interact. energy: 0.120 local terms energy: -242.658933 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -62.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -639.332128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.332128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.332128 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -193.408 Base-Backbone interact. energy: -0.807 local terms energy: -213.243242 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -48.396 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -627.712068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.712068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.712068 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -188.779 Base-Backbone interact. energy: 0.461 local terms energy: -226.791869 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.000 (S_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: 176 Temperature: 1.200000 Total energy: -390.892780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.892780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.892780 (E_RNA) where: Base-Base interactions energy: -214.767 where: short stacking energy: -125.029 Base-Backbone interact. energy: -0.146 local terms energy: -175.979716 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -13.077 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: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -295.568992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.568992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.568992 (E_RNA) where: Base-Base interactions energy: -148.102 where: short stacking energy: -84.974 Base-Backbone interact. energy: 0.829 local terms energy: -148.296865 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: 1.483 Dist. restrs. and SS energy: 0.000 (S_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: 176 Temperature: 1.300000 Total energy: -237.962682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.962682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.962682 (E_RNA) where: Base-Base interactions energy: -89.667 where: short stacking energy: -62.566 Base-Backbone interact. energy: -1.099 local terms energy: -147.196666 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: 5.186 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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -231.318608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.318608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.318608 (E_RNA) where: Base-Base interactions energy: -65.484 where: short stacking energy: -57.471 Base-Backbone interact. energy: -0.611 local terms energy: -165.223658 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -941.154301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.154301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.154301 (E_RNA) where: Base-Base interactions energy: -641.922 where: short stacking energy: -275.531 Base-Backbone interact. energy: -0.644 local terms energy: -298.588901 where: bonds (distance) C4'-P energy: -59.105 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -85.849 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -836.872289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.872289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.872289 (E_RNA) where: Base-Base interactions energy: -575.766 where: short stacking energy: -246.706 Base-Backbone interact. energy: -0.500 local terms energy: -260.606864 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -74.384 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: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -804.636466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.636466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.636466 (E_RNA) where: Base-Base interactions energy: -527.076 where: short stacking energy: -232.726 Base-Backbone interact. energy: 0.455 local terms energy: -278.014864 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -71.682 Dist. restrs. and SS energy: 0.000 (S_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: 177 Temperature: 1.050000 Total energy: -784.355152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.355152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.355152 (E_RNA) where: Base-Base interactions energy: -540.244 where: short stacking energy: -221.705 Base-Backbone interact. energy: -0.507 local terms energy: -243.603994 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -60.394 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: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -659.785950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.785950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.785950 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -183.099 Base-Backbone interact. energy: -1.082 local terms energy: -219.265593 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -50.692 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: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -631.509922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.509922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.509922 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -177.703 Base-Backbone interact. energy: 0.587 local terms energy: -223.983895 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.000 (S_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: 177 Temperature: 1.200000 Total energy: -385.156446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.156446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.156446 (E_RNA) where: Base-Base interactions energy: -183.581 where: short stacking energy: -103.231 Base-Backbone interact. energy: -0.963 local terms energy: -200.612584 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -24.750 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: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -319.941405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.941405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.941405 (E_RNA) where: Base-Base interactions energy: -170.833 where: short stacking energy: -109.879 Base-Backbone interact. energy: -0.913 local terms energy: -148.195257 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -26.065 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -242.369437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.369437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.369437 (E_RNA) where: Base-Base interactions energy: -101.018 where: short stacking energy: -97.715 Base-Backbone interact. energy: 1.601 local terms energy: -142.953090 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -2.062 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: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -207.863015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.863015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.863015 (E_RNA) where: Base-Base interactions energy: -75.780 where: short stacking energy: -53.387 Base-Backbone interact. energy: 1.886 local terms energy: -133.968989 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: 7.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -956.225350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.225350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.225350 (E_RNA) where: Base-Base interactions energy: -669.941 where: short stacking energy: -292.949 Base-Backbone interact. energy: -0.089 local terms energy: -286.194938 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -88.867 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -853.410630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.410630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.410630 (E_RNA) where: Base-Base interactions energy: -584.538 where: short stacking energy: -236.045 Base-Backbone interact. energy: 0.413 local terms energy: -269.285997 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -69.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -804.489715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.489715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.489715 (E_RNA) where: Base-Base interactions energy: -535.107 where: short stacking energy: -239.087 Base-Backbone interact. energy: -0.241 local terms energy: -269.142294 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -68.262 Dist. restrs. and SS energy: 0.000 (S_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: 178 Temperature: 1.050000 Total energy: -728.155224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.155224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.155224 (E_RNA) where: Base-Base interactions energy: -486.072 where: short stacking energy: -222.427 Base-Backbone interact. energy: 3.729 local terms energy: -245.812082 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -67.395 Dist. restrs. and SS energy: 0.000 (S_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: 178 Temperature: 1.100000 Total energy: -651.096438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.096438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.096438 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -185.893 Base-Backbone interact. energy: -1.888 local terms energy: -233.239291 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -652.407808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.407808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.407808 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -185.192 Base-Backbone interact. energy: -0.217 local terms energy: -215.661806 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -55.692 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: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -342.998269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.998269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.998269 (E_RNA) where: Base-Base interactions energy: -167.392 where: short stacking energy: -96.942 Base-Backbone interact. energy: -1.298 local terms energy: -174.308023 where: bonds (distance) C4'-P energy: -61.114 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -4.031 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -383.974694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.974694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.974694 (E_RNA) where: Base-Base interactions energy: -199.601 where: short stacking energy: -99.609 Base-Backbone interact. energy: 2.123 local terms energy: -186.497193 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_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: 178 Temperature: 1.300000 Total energy: -237.188945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.188945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.188945 (E_RNA) where: Base-Base interactions energy: -98.575 where: short stacking energy: -60.579 Base-Backbone interact. energy: -0.642 local terms energy: -137.972141 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: 1.257 Dist. restrs. and SS energy: 0.000 (S_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: 178 Temperature: 1.350000 Total energy: -215.974136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.974136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.974136 (E_RNA) where: Base-Base interactions energy: -63.318 where: short stacking energy: -47.059 Base-Backbone interact. energy: -0.670 local terms energy: -151.985431 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: 7.038 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: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -957.062513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.062513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.062513 (E_RNA) where: Base-Base interactions energy: -667.085 where: short stacking energy: -287.605 Base-Backbone interact. energy: -0.614 local terms energy: -289.363190 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -88.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -833.768638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.768638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.768638 (E_RNA) where: Base-Base interactions energy: -569.956 where: short stacking energy: -237.869 Base-Backbone interact. energy: -0.453 local terms energy: -263.359844 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -68.780 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: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -849.629609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.629609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.629609 (E_RNA) where: Base-Base interactions energy: -582.550 where: short stacking energy: -246.734 Base-Backbone interact. energy: -0.412 local terms energy: -266.667238 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -76.678 Dist. restrs. and SS energy: 0.000 (S_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: 179 Temperature: 1.050000 Total energy: -732.006635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.006635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.006635 (E_RNA) where: Base-Base interactions energy: -483.878 where: short stacking energy: -220.240 Base-Backbone interact. energy: -0.201 local terms energy: -247.927062 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: 0.000 (S_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: 179 Temperature: 1.100000 Total energy: -632.103780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.103780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.103780 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -194.383 Base-Backbone interact. energy: -0.731 local terms energy: -209.550983 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -632.930434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.930434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.930434 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -176.660 Base-Backbone interact. energy: -0.903 local terms energy: -207.728692 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -38.539 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: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -339.596725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.596725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.596725 (E_RNA) where: Base-Base interactions energy: -195.265 where: short stacking energy: -99.891 Base-Backbone interact. energy: -1.854 local terms energy: -142.477872 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -11.478 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: 179 Temperature: 1.250000 Total energy: -349.769196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.769196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.769196 (E_RNA) where: Base-Base interactions energy: -194.963 where: short stacking energy: -104.228 Base-Backbone interact. energy: 0.846 local terms energy: -155.651338 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_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: 179 Temperature: 1.300000 Total energy: -257.665135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.665135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.665135 (E_RNA) where: Base-Base interactions energy: -89.928 where: short stacking energy: -74.029 Base-Backbone interact. energy: -2.589 local terms energy: -165.148208 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -8.689 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: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -218.962385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.962385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.962385 (E_RNA) where: Base-Base interactions energy: -64.725 where: short stacking energy: -59.101 Base-Backbone interact. energy: -0.982 local terms energy: -153.255585 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: 8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -959.897532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.897532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.897532 (E_RNA) where: Base-Base interactions energy: -659.203 where: short stacking energy: -291.968 Base-Backbone interact. energy: 0.421 local terms energy: -301.115654 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -47.094 tors. eta vs tors. theta energy: -89.992 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: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -814.619368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.619368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.619368 (E_RNA) where: Base-Base interactions energy: -540.650 where: short stacking energy: -237.974 Base-Backbone interact. energy: 1.120 local terms energy: -275.089382 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -68.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -829.706568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.706568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.706568 (E_RNA) where: Base-Base interactions energy: -559.701 where: short stacking energy: -243.416 Base-Backbone interact. energy: -3.469 local terms energy: -266.536438 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -71.327 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: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -805.519307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.519307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.519307 (E_RNA) where: Base-Base interactions energy: -565.603 where: short stacking energy: -246.058 Base-Backbone interact. energy: -3.072 local terms energy: -236.844090 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -68.833 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: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -637.718299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.718299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.718299 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -210.998 Base-Backbone interact. energy: -0.253 local terms energy: -216.538205 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -60.443 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: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -633.538593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.538593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.538593 (E_RNA) where: Base-Base interactions energy: -405.819 where: short stacking energy: -180.712 Base-Backbone interact. energy: 0.574 local terms energy: -228.293331 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -49.227 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -410.007865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.007865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.007865 (E_RNA) where: Base-Base interactions energy: -231.139 where: short stacking energy: -125.071 Base-Backbone interact. energy: -2.083 local terms energy: -176.785466 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -17.135 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -320.881929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.881929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.881929 (E_RNA) where: Base-Base interactions energy: -144.874 where: short stacking energy: -99.784 Base-Backbone interact. energy: -0.850 local terms energy: -175.158042 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -20.218 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: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -259.802410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.802410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.802410 (E_RNA) where: Base-Base interactions energy: -117.725 where: short stacking energy: -87.314 Base-Backbone interact. energy: -0.286 local terms energy: -141.790992 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: 0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -238.524428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.524428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.524428 (E_RNA) where: Base-Base interactions energy: -87.693 where: short stacking energy: -85.530 Base-Backbone interact. energy: 0.281 local terms energy: -151.111824 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -951.879137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.879137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.879137 (E_RNA) where: Base-Base interactions energy: -653.454 where: short stacking energy: -287.693 Base-Backbone interact. energy: -0.728 local terms energy: -297.697769 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -44.422 tors. eta vs tors. theta energy: -91.238 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -841.844460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.844460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.844460 (E_RNA) where: Base-Base interactions energy: -570.692 where: short stacking energy: -244.596 Base-Backbone interact. energy: -0.485 local terms energy: -270.667505 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -79.520 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -850.204834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.204834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.204834 (E_RNA) where: Base-Base interactions energy: -575.515 where: short stacking energy: -244.050 Base-Backbone interact. energy: 0.038 local terms energy: -274.727557 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -74.093 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: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -820.376840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.376840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.376840 (E_RNA) where: Base-Base interactions energy: -559.338 where: short stacking energy: -236.986 Base-Backbone interact. energy: -0.413 local terms energy: -260.626669 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -74.402 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: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -652.134939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.134939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.134939 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -193.774 Base-Backbone interact. energy: -0.799 local terms energy: -242.681148 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -58.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -656.066939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.066939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.066939 (E_RNA) where: Base-Base interactions energy: -440.616 where: short stacking energy: -204.917 Base-Backbone interact. energy: -0.743 local terms energy: -214.708715 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -63.412 Dist. restrs. and SS energy: 0.000 (S_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: 181 Temperature: 1.200000 Total energy: -393.748805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.748805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.748805 (E_RNA) where: Base-Base interactions energy: -197.908 where: short stacking energy: -110.954 Base-Backbone interact. energy: -1.993 local terms energy: -193.847555 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -21.394 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: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -327.942423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.942423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.942423 (E_RNA) where: Base-Base interactions energy: -141.736 where: short stacking energy: -85.523 Base-Backbone interact. energy: -1.522 local terms energy: -184.684855 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -11.232 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: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -231.623061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.623061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.623061 (E_RNA) where: Base-Base interactions energy: -74.727 where: short stacking energy: -56.511 Base-Backbone interact. energy: -0.537 local terms energy: -156.359263 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: 1.284 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -224.739352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.739352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.739352 (E_RNA) where: Base-Base interactions energy: -78.521 where: short stacking energy: -71.768 Base-Backbone interact. energy: 3.744 local terms energy: -149.962708 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: 3.059 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: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -954.801154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.801154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.801154 (E_RNA) where: Base-Base interactions energy: -660.927 where: short stacking energy: -289.654 Base-Backbone interact. energy: -0.774 local terms energy: -293.100247 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -86.522 Dist. restrs. and SS energy: 0.000 (S_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: 182 Temperature: 0.950000 Total energy: -844.636254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.636254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.636254 (E_RNA) where: Base-Base interactions energy: -595.807 where: short stacking energy: -253.807 Base-Backbone interact. energy: -1.290 local terms energy: -247.538797 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -76.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -827.422515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.422515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.422515 (E_RNA) where: Base-Base interactions energy: -567.139 where: short stacking energy: -251.445 Base-Backbone interact. energy: -0.445 local terms energy: -259.838139 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -75.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -809.799447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.799447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.799447 (E_RNA) where: Base-Base interactions energy: -569.009 where: short stacking energy: -236.364 Base-Backbone interact. energy: -0.506 local terms energy: -240.283605 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -66.704 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: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -666.043513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.043513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.043513 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -186.692 Base-Backbone interact. energy: -1.828 local terms energy: -240.892750 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 0.000 (S_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: 182 Temperature: 1.150000 Total energy: -619.563084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.563084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.563084 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -189.515 Base-Backbone interact. energy: -2.049 local terms energy: -220.674290 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -429.448007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.448007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.448007 (E_RNA) where: Base-Base interactions energy: -234.783 where: short stacking energy: -126.167 Base-Backbone interact. energy: 3.156 local terms energy: -197.820551 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -26.039 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: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -336.673455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.673455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.673455 (E_RNA) where: Base-Base interactions energy: -166.545 where: short stacking energy: -95.896 Base-Backbone interact. energy: -0.872 local terms energy: -169.255973 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -15.028 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: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -244.689501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.689501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.689501 (E_RNA) where: Base-Base interactions energy: -81.874 where: short stacking energy: -69.669 Base-Backbone interact. energy: -2.447 local terms energy: -160.368268 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -3.513 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -206.122757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.122757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.122757 (E_RNA) where: Base-Base interactions energy: -56.526 where: short stacking energy: -43.070 Base-Backbone interact. energy: 2.160 local terms energy: -151.756146 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: 6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -950.789233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.789233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.789233 (E_RNA) where: Base-Base interactions energy: -662.315 where: short stacking energy: -299.260 Base-Backbone interact. energy: -1.144 local terms energy: -287.329773 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -88.174 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: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -846.572492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.572492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.572492 (E_RNA) where: Base-Base interactions energy: -561.480 where: short stacking energy: -243.858 Base-Backbone interact. energy: -0.831 local terms energy: -284.261454 where: bonds (distance) C4'-P energy: -58.057 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -80.829 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: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -841.914345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.914345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.914345 (E_RNA) where: Base-Base interactions energy: -570.862 where: short stacking energy: -235.467 Base-Backbone interact. energy: -1.958 local terms energy: -269.094551 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -73.934 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: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -824.036858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.036858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.036858 (E_RNA) where: Base-Base interactions energy: -565.343 where: short stacking energy: -246.402 Base-Backbone interact. energy: -0.140 local terms energy: -258.553530 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -73.538 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: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -650.240738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.240738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.240738 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -179.208 Base-Backbone interact. energy: -0.662 local terms energy: -211.926660 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -47.749 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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -641.385550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.385550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.385550 (E_RNA) where: Base-Base interactions energy: -403.300 where: short stacking energy: -191.866 Base-Backbone interact. energy: 0.010 local terms energy: -238.094600 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -54.958 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: 183 Temperature: 1.200000 Total energy: -404.531547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.531547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.531547 (E_RNA) where: Base-Base interactions energy: -249.185 where: short stacking energy: -140.905 Base-Backbone interact. energy: -2.309 local terms energy: -153.038105 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -23.494 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: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -338.978654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.978654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.978654 (E_RNA) where: Base-Base interactions energy: -175.602 where: short stacking energy: -115.811 Base-Backbone interact. energy: 1.594 local terms energy: -164.971320 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 0.000 (S_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: 183 Temperature: 1.300000 Total energy: -232.144627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.144627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.144627 (E_RNA) where: Base-Base interactions energy: -93.135 where: short stacking energy: -91.698 Base-Backbone interact. energy: 2.132 local terms energy: -141.141259 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: 1.644 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: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -212.088301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.088301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.088301 (E_RNA) where: Base-Base interactions energy: -77.888 where: short stacking energy: -76.605 Base-Backbone interact. energy: -0.583 local terms energy: -133.617286 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -945.584076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.584076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.584076 (E_RNA) where: Base-Base interactions energy: -645.496 where: short stacking energy: -270.849 Base-Backbone interact. energy: -0.651 local terms energy: -299.437128 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -89.621 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: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -833.966571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.966571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.966571 (E_RNA) where: Base-Base interactions energy: -562.232 where: short stacking energy: -245.584 Base-Backbone interact. energy: -0.295 local terms energy: -271.439578 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -74.675 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: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -869.315263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.315263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.315263 (E_RNA) where: Base-Base interactions energy: -593.220 where: short stacking energy: -248.604 Base-Backbone interact. energy: -1.016 local terms energy: -275.079477 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -74.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -811.911546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.911546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.911546 (E_RNA) where: Base-Base interactions energy: -555.011 where: short stacking energy: -220.253 Base-Backbone interact. energy: -1.526 local terms energy: -255.374182 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -62.254 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: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -658.681315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.681315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.681315 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -196.590 Base-Backbone interact. energy: -0.977 local terms energy: -225.460378 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -614.636502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.636502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.636502 (E_RNA) where: Base-Base interactions energy: -400.567 where: short stacking energy: -176.162 Base-Backbone interact. energy: -1.481 local terms energy: -212.588424 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -50.496 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: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -437.443394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.443394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.443394 (E_RNA) where: Base-Base interactions energy: -255.063 where: short stacking energy: -129.970 Base-Backbone interact. energy: 1.236 local terms energy: -183.616394 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -345.207265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.207265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.207265 (E_RNA) where: Base-Base interactions energy: -178.023 where: short stacking energy: -96.147 Base-Backbone interact. energy: -0.717 local terms energy: -166.466801 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_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: 184 Temperature: 1.300000 Total energy: -238.494960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.494960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.494960 (E_RNA) where: Base-Base interactions energy: -85.856 where: short stacking energy: -70.103 Base-Backbone interact. energy: -1.756 local terms energy: -150.883129 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -1.909 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: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -230.697841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.697841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.697841 (E_RNA) where: Base-Base interactions energy: -93.444 where: short stacking energy: -61.219 Base-Backbone interact. energy: 0.231 local terms energy: -137.484503 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -0.091 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: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -957.339673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.339673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.339673 (E_RNA) where: Base-Base interactions energy: -663.947 where: short stacking energy: -294.508 Base-Backbone interact. energy: -1.021 local terms energy: -292.371691 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -86.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -869.127847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.127847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.127847 (E_RNA) where: Base-Base interactions energy: -587.839 where: short stacking energy: -256.338 Base-Backbone interact. energy: -1.418 local terms energy: -279.870655 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -78.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -840.073640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.073640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.073640 (E_RNA) where: Base-Base interactions energy: -563.845 where: short stacking energy: -244.493 Base-Backbone interact. energy: -0.527 local terms energy: -275.701553 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -76.126 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -820.383183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.383183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.383183 (E_RNA) where: Base-Base interactions energy: -570.913 where: short stacking energy: -225.607 Base-Backbone interact. energy: -3.647 local terms energy: -245.823931 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -69.521 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: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -667.309659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.309659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.309659 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -197.397 Base-Backbone interact. energy: -2.888 local terms energy: -224.992284 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -55.509 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: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -607.233879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.233879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.233879 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -161.964 Base-Backbone interact. energy: 1.092 local terms energy: -220.987431 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.000 (S_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: 185 Temperature: 1.200000 Total energy: -444.132478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.132478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.132478 (E_RNA) where: Base-Base interactions energy: -255.179 where: short stacking energy: -140.763 Base-Backbone interact. energy: -1.029 local terms energy: -187.924159 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -23.330 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -331.358889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.358889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.358889 (E_RNA) where: Base-Base interactions energy: -170.916 where: short stacking energy: -112.593 Base-Backbone interact. energy: -1.137 local terms energy: -159.305734 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 0.000 (S_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: 185 Temperature: 1.300000 Total energy: -233.319532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.319532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.319532 (E_RNA) where: Base-Base interactions energy: -84.348 where: short stacking energy: -74.510 Base-Backbone interact. energy: 0.541 local terms energy: -149.512527 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: 2.687 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: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -222.206141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.206141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.206141 (E_RNA) where: Base-Base interactions energy: -76.850 where: short stacking energy: -64.981 Base-Backbone interact. energy: -1.382 local terms energy: -143.973774 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: 16.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -951.696315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.696315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.696315 (E_RNA) where: Base-Base interactions energy: -650.263 where: short stacking energy: -293.950 Base-Backbone interact. energy: -0.895 local terms energy: -300.538900 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -62.099 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -90.386 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: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -866.452339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.452339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.452339 (E_RNA) where: Base-Base interactions energy: -591.272 where: short stacking energy: -253.930 Base-Backbone interact. energy: -2.949 local terms energy: -272.231111 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -73.771 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -838.391406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.391406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.391406 (E_RNA) where: Base-Base interactions energy: -581.419 where: short stacking energy: -245.360 Base-Backbone interact. energy: -0.827 local terms energy: -256.145447 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -68.232 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: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -825.880690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.880690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.880690 (E_RNA) where: Base-Base interactions energy: -567.052 where: short stacking energy: -239.836 Base-Backbone interact. energy: -0.778 local terms energy: -258.050869 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -72.403 Dist. restrs. and SS energy: 0.000 (S_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: 186 Temperature: 1.100000 Total energy: -648.536050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.536050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.536050 (E_RNA) where: Base-Base interactions energy: -407.744 where: short stacking energy: -188.565 Base-Backbone interact. energy: -1.316 local terms energy: -239.475614 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -59.831 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: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -621.350144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.350144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.350144 (E_RNA) where: Base-Base interactions energy: -402.850 where: short stacking energy: -178.092 Base-Backbone interact. energy: 0.325 local terms energy: -218.825088 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.000 (S_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: 186 Temperature: 1.200000 Total energy: -452.899897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.899897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.899897 (E_RNA) where: Base-Base interactions energy: -256.835 where: short stacking energy: -148.070 Base-Backbone interact. energy: 0.011 local terms energy: -196.076483 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -373.432331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.432331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.432331 (E_RNA) where: Base-Base interactions energy: -198.118 where: short stacking energy: -127.222 Base-Backbone interact. energy: -0.546 local terms energy: -174.768544 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 0.000 (S_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: 186 Temperature: 1.300000 Total energy: -224.145050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.145050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.145050 (E_RNA) where: Base-Base interactions energy: -63.103 where: short stacking energy: -39.681 Base-Backbone interact. energy: -2.187 local terms energy: -158.854782 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: 9.211 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -231.859681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.859681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.859681 (E_RNA) where: Base-Base interactions energy: -76.903 where: short stacking energy: -62.833 Base-Backbone interact. energy: -0.200 local terms energy: -154.756491 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -962.457025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.457025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.457025 (E_RNA) where: Base-Base interactions energy: -668.538 where: short stacking energy: -280.041 Base-Backbone interact. energy: 0.563 local terms energy: -294.481289 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -88.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -864.749905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.749905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.749905 (E_RNA) where: Base-Base interactions energy: -580.044 where: short stacking energy: -232.519 Base-Backbone interact. energy: -1.705 local terms energy: -283.001094 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -74.444 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: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -854.670016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.670016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.670016 (E_RNA) where: Base-Base interactions energy: -590.060 where: short stacking energy: -244.886 Base-Backbone interact. energy: 0.075 local terms energy: -264.685504 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -66.924 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: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -810.532124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.532124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.532124 (E_RNA) where: Base-Base interactions energy: -567.109 where: short stacking energy: -252.277 Base-Backbone interact. energy: -0.653 local terms energy: -242.770213 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -73.618 Dist. restrs. and SS energy: 0.000 (S_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: 187 Temperature: 1.100000 Total energy: -652.448087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.448087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.448087 (E_RNA) where: Base-Base interactions energy: -406.843 where: short stacking energy: -188.968 Base-Backbone interact. energy: -2.157 local terms energy: -243.448880 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -632.183497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.183497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.183497 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -186.782 Base-Backbone interact. energy: 2.119 local terms energy: -229.141206 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -58.666 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -429.305345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.305345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.305345 (E_RNA) where: Base-Base interactions energy: -239.682 where: short stacking energy: -126.023 Base-Backbone interact. energy: -0.640 local terms energy: -188.983352 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -407.899756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.899756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.899756 (E_RNA) where: Base-Base interactions energy: -217.911 where: short stacking energy: -103.753 Base-Backbone interact. energy: -0.350 local terms energy: -189.638764 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -22.060 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: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -235.461214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.461214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.461214 (E_RNA) where: Base-Base interactions energy: -87.157 where: short stacking energy: -60.879 Base-Backbone interact. energy: 0.642 local terms energy: -148.946743 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: 3.293 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -298.102135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.102135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.102135 (E_RNA) where: Base-Base interactions energy: -130.742 where: short stacking energy: -81.213 Base-Backbone interact. energy: -0.575 local terms energy: -166.785256 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -5.106 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: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -965.048657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.048657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.048657 (E_RNA) where: Base-Base interactions energy: -665.364 where: short stacking energy: -284.723 Base-Backbone interact. energy: -0.530 local terms energy: -299.155167 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -65.002 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -90.455 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: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -868.722066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.722066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.722066 (E_RNA) where: Base-Base interactions energy: -603.287 where: short stacking energy: -263.768 Base-Backbone interact. energy: -0.372 local terms energy: -265.063754 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -74.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -811.008154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.008154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.008154 (E_RNA) where: Base-Base interactions energy: -536.649 where: short stacking energy: -233.695 Base-Backbone interact. energy: -0.508 local terms energy: -273.850751 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -78.396 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: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -804.163359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.163359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.163359 (E_RNA) where: Base-Base interactions energy: -555.160 where: short stacking energy: -223.305 Base-Backbone interact. energy: -0.758 local terms energy: -248.245500 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -70.101 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: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -701.829523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.829523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.829523 (E_RNA) where: Base-Base interactions energy: -459.912 where: short stacking energy: -196.904 Base-Backbone interact. energy: 0.953 local terms energy: -242.870845 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -57.450 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: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -617.356990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.356990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.356990 (E_RNA) where: Base-Base interactions energy: -386.577 where: short stacking energy: -177.141 Base-Backbone interact. energy: -1.465 local terms energy: -229.315458 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -52.271 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: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -386.692412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.692412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.692412 (E_RNA) where: Base-Base interactions energy: -196.923 where: short stacking energy: -122.212 Base-Backbone interact. energy: -1.596 local terms energy: -188.174127 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -33.007 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: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -373.999318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.999318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.999318 (E_RNA) where: Base-Base interactions energy: -192.468 where: short stacking energy: -109.267 Base-Backbone interact. energy: -1.028 local terms energy: -180.503945 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -24.521 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -315.962795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.962795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.962795 (E_RNA) where: Base-Base interactions energy: -155.974 where: short stacking energy: -79.909 Base-Backbone interact. energy: -2.604 local terms energy: -157.385498 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -8.275 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: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -238.166562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.166562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.166562 (E_RNA) where: Base-Base interactions energy: -94.295 where: short stacking energy: -70.538 Base-Backbone interact. energy: -0.786 local terms energy: -143.085126 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -954.683890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.683890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.683890 (E_RNA) where: Base-Base interactions energy: -666.529 where: short stacking energy: -292.920 Base-Backbone interact. energy: -0.714 local terms energy: -287.441355 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -88.364 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: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -861.837246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.837246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.837246 (E_RNA) where: Base-Base interactions energy: -581.247 where: short stacking energy: -254.472 Base-Backbone interact. energy: -0.845 local terms energy: -279.745900 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -77.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -802.422250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.422250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.422250 (E_RNA) where: Base-Base interactions energy: -540.097 where: short stacking energy: -234.172 Base-Backbone interact. energy: -1.658 local terms energy: -260.667520 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -44.040 tors. eta vs tors. theta energy: -67.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -810.422563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.422563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.422563 (E_RNA) where: Base-Base interactions energy: -562.209 where: short stacking energy: -238.576 Base-Backbone interact. energy: -0.712 local terms energy: -247.502073 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -66.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -644.707555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.707555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.707555 (E_RNA) where: Base-Base interactions energy: -420.875 where: short stacking energy: -194.258 Base-Backbone interact. energy: -1.839 local terms energy: -221.993098 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -56.858 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: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -626.720362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.720362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.720362 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -190.806 Base-Backbone interact. energy: -1.400 local terms energy: -212.743725 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -56.692 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -423.644083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.644083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.644083 (E_RNA) where: Base-Base interactions energy: -231.136 where: short stacking energy: -141.228 Base-Backbone interact. energy: 3.375 local terms energy: -195.883053 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -31.231 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: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -360.995736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.995736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.995736 (E_RNA) where: Base-Base interactions energy: -193.305 where: short stacking energy: -126.860 Base-Backbone interact. energy: -1.996 local terms energy: -165.694703 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -22.074 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: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -330.795372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.795372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.795372 (E_RNA) where: Base-Base interactions energy: -164.762 where: short stacking energy: -97.265 Base-Backbone interact. energy: -1.461 local terms energy: -164.572532 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -6.181 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -349.754571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.754571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.754571 (E_RNA) where: Base-Base interactions energy: -207.824 where: short stacking energy: -104.224 Base-Backbone interact. energy: 3.954 local terms energy: -145.885194 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -10.016 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: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -962.363420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.363420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.363420 (E_RNA) where: Base-Base interactions energy: -668.759 where: short stacking energy: -278.920 Base-Backbone interact. energy: -0.765 local terms energy: -292.839433 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -60.526 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -85.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -851.770379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.770379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.770379 (E_RNA) where: Base-Base interactions energy: -579.185 where: short stacking energy: -249.584 Base-Backbone interact. energy: -0.747 local terms energy: -271.838553 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -43.567 tors. eta vs tors. theta energy: -73.333 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: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -819.745687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.745687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.745687 (E_RNA) where: Base-Base interactions energy: -567.935 where: short stacking energy: -246.420 Base-Backbone interact. energy: -0.824 local terms energy: -250.986543 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -71.752 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: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -794.148600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.148600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.148600 (E_RNA) where: Base-Base interactions energy: -556.540 where: short stacking energy: -240.372 Base-Backbone interact. energy: -0.993 local terms energy: -236.615900 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -70.663 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -612.581967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.581967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.581967 (E_RNA) where: Base-Base interactions energy: -391.101 where: short stacking energy: -197.575 Base-Backbone interact. energy: -0.030 local terms energy: -221.451220 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -55.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -624.303503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.303503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.303503 (E_RNA) where: Base-Base interactions energy: -399.452 where: short stacking energy: -200.480 Base-Backbone interact. energy: 1.081 local terms energy: -225.932771 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -54.807 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: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -478.557040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.557040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.557040 (E_RNA) where: Base-Base interactions energy: -274.904 where: short stacking energy: -135.463 Base-Backbone interact. energy: 0.172 local terms energy: -203.825419 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -335.136848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.136848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.136848 (E_RNA) where: Base-Base interactions energy: -159.110 where: short stacking energy: -99.168 Base-Backbone interact. energy: -2.767 local terms energy: -173.260178 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -11.114 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: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -353.525066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.525066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.525066 (E_RNA) where: Base-Base interactions energy: -200.591 where: short stacking energy: -99.965 Base-Backbone interact. energy: -2.845 local terms energy: -150.089377 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -23.744 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: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -330.130325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.130325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.130325 (E_RNA) where: Base-Base interactions energy: -188.254 where: short stacking energy: -97.984 Base-Backbone interact. energy: -0.676 local terms energy: -141.200430 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -5.934 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: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -963.222019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.222019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.222019 (E_RNA) where: Base-Base interactions energy: -654.900 where: short stacking energy: -284.547 Base-Backbone interact. energy: -0.859 local terms energy: -307.462813 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -61.037 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -90.006 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -868.194391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.194391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.194391 (E_RNA) where: Base-Base interactions energy: -582.850 where: short stacking energy: -254.036 Base-Backbone interact. energy: -3.400 local terms energy: -281.944150 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -76.937 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: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -824.680712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.680712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.680712 (E_RNA) where: Base-Base interactions energy: -561.904 where: short stacking energy: -242.355 Base-Backbone interact. energy: -0.662 local terms energy: -262.114799 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -69.356 Dist. restrs. and SS energy: 0.000 (S_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: 191 Temperature: 1.050000 Total energy: -824.619045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.619045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.619045 (E_RNA) where: Base-Base interactions energy: -579.305 where: short stacking energy: -246.363 Base-Backbone interact. energy: -0.150 local terms energy: -245.164152 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -68.423 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -596.401167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.401167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.401167 (E_RNA) where: Base-Base interactions energy: -384.351 where: short stacking energy: -185.301 Base-Backbone interact. energy: -0.020 local terms energy: -212.030108 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -39.514 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: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -670.368599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.368599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.368599 (E_RNA) where: Base-Base interactions energy: -438.003 where: short stacking energy: -203.111 Base-Backbone interact. energy: 0.027 local terms energy: -232.392880 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -60.267 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: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -472.282072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.282072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.282072 (E_RNA) where: Base-Base interactions energy: -280.490 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.540 local terms energy: -191.251982 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.000 (S_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: 191 Temperature: 1.250000 Total energy: -325.164563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.164563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.164563 (E_RNA) where: Base-Base interactions energy: -167.133 where: short stacking energy: -109.587 Base-Backbone interact. energy: -1.746 local terms energy: -156.285822 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -8.850 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: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -284.359249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.359249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.359249 (E_RNA) where: Base-Base interactions energy: -140.026 where: short stacking energy: -94.103 Base-Backbone interact. energy: 3.504 local terms energy: -147.837199 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: 1.190 Dist. restrs. and SS energy: 0.000 (S_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: 191 Temperature: 1.350000 Total energy: -381.174495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.174495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.174495 (E_RNA) where: Base-Base interactions energy: -213.626 where: short stacking energy: -101.661 Base-Backbone interact. energy: -0.785 local terms energy: -166.763620 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -18.497 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: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -975.272991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.272991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.272991 (E_RNA) where: Base-Base interactions energy: -676.175 where: short stacking energy: -281.449 Base-Backbone interact. energy: -0.479 local terms energy: -298.618625 where: bonds (distance) C4'-P energy: -54.988 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -65.316 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -86.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -868.101343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.101343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.101343 (E_RNA) where: Base-Base interactions energy: -593.314 where: short stacking energy: -251.713 Base-Backbone interact. energy: -0.945 local terms energy: -273.842465 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -75.354 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -832.284494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.284494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.284494 (E_RNA) where: Base-Base interactions energy: -559.734 where: short stacking energy: -244.178 Base-Backbone interact. energy: -2.503 local terms energy: -270.047509 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -74.357 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: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -819.993183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.993183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.993183 (E_RNA) where: Base-Base interactions energy: -578.362 where: short stacking energy: -243.800 Base-Backbone interact. energy: -1.612 local terms energy: -240.018576 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -70.704 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: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -682.644657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.644657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.644657 (E_RNA) where: Base-Base interactions energy: -458.224 where: short stacking energy: -203.355 Base-Backbone interact. energy: 0.817 local terms energy: -225.238229 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -53.082 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: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -564.950985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.950985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.950985 (E_RNA) where: Base-Base interactions energy: -357.773 where: short stacking energy: -170.880 Base-Backbone interact. energy: 0.184 local terms energy: -207.362054 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -44.261 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: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -458.292849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.292849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.292849 (E_RNA) where: Base-Base interactions energy: -274.656 where: short stacking energy: -133.236 Base-Backbone interact. energy: -0.262 local terms energy: -183.373960 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -27.786 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: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -345.205722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.205722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.205722 (E_RNA) where: Base-Base interactions energy: -179.466 where: short stacking energy: -100.664 Base-Backbone interact. energy: -1.087 local terms energy: -164.652448 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -12.565 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: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -318.219271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.219271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.219271 (E_RNA) where: Base-Base interactions energy: -150.143 where: short stacking energy: -68.800 Base-Backbone interact. energy: -1.011 local terms energy: -167.065672 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -265.544834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.544834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.544834 (E_RNA) where: Base-Base interactions energy: -122.374 where: short stacking energy: -62.214 Base-Backbone interact. energy: -1.784 local terms energy: -141.386186 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: 5.333 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: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -979.907528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.907528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.907528 (E_RNA) where: Base-Base interactions energy: -687.573 where: short stacking energy: -292.379 Base-Backbone interact. energy: -0.347 local terms energy: -291.987318 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -90.406 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -853.202252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.202252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.202252 (E_RNA) where: Base-Base interactions energy: -605.969 where: short stacking energy: -248.174 Base-Backbone interact. energy: -0.355 local terms energy: -246.878103 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -78.916 Dist. restrs. and SS energy: 0.000 (S_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: 193 Temperature: 1.000000 Total energy: -852.601598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.601598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.601598 (E_RNA) where: Base-Base interactions energy: -579.848 where: short stacking energy: -248.746 Base-Backbone interact. energy: 5.789 local terms energy: -278.543087 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -75.713 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: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -813.445987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.445987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.445987 (E_RNA) where: Base-Base interactions energy: -562.026 where: short stacking energy: -239.884 Base-Backbone interact. energy: -0.925 local terms energy: -250.494746 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -684.349962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.349962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.349962 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -193.775 Base-Backbone interact. energy: -0.782 local terms energy: -253.121771 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: 0.000 (S_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: 193 Temperature: 1.150000 Total energy: -583.169817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.169817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.169817 (E_RNA) where: Base-Base interactions energy: -373.051 where: short stacking energy: -167.355 Base-Backbone interact. energy: -1.055 local terms energy: -209.064607 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -40.634 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -421.429392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.429392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.429392 (E_RNA) where: Base-Base interactions energy: -237.724 where: short stacking energy: -114.506 Base-Backbone interact. energy: -1.148 local terms energy: -182.556548 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -23.587 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: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -382.312979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.312979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.312979 (E_RNA) where: Base-Base interactions energy: -212.188 where: short stacking energy: -110.962 Base-Backbone interact. energy: -0.555 local terms energy: -169.569526 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -11.284 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: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -310.613522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.613522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.613522 (E_RNA) where: Base-Base interactions energy: -132.838 where: short stacking energy: -80.649 Base-Backbone interact. energy: -1.450 local terms energy: -176.325585 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -14.977 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -216.261801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.261801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.261801 (E_RNA) where: Base-Base interactions energy: -82.776 where: short stacking energy: -68.551 Base-Backbone interact. energy: 0.283 local terms energy: -133.768764 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: 10.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -980.471110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.471110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.471110 (E_RNA) where: Base-Base interactions energy: -680.406 where: short stacking energy: -291.625 Base-Backbone interact. energy: -0.698 local terms energy: -299.367248 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -92.525 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -856.903674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.903674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.903674 (E_RNA) where: Base-Base interactions energy: -582.376 where: short stacking energy: -256.714 Base-Backbone interact. energy: -0.929 local terms energy: -273.598162 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -73.870 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: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -850.766443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.766443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.766443 (E_RNA) where: Base-Base interactions energy: -588.505 where: short stacking energy: -253.065 Base-Backbone interact. energy: -2.035 local terms energy: -260.226308 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -75.117 Dist. restrs. and SS energy: 0.000 (S_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: 194 Temperature: 1.050000 Total energy: -804.518201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.518201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.518201 (E_RNA) where: Base-Base interactions energy: -561.846 where: short stacking energy: -212.594 Base-Backbone interact. energy: -1.451 local terms energy: -241.220932 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -58.704 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -677.749938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.749938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.749938 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -206.568 Base-Backbone interact. energy: -1.768 local terms energy: -236.054031 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -60.967 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: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -571.970973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.970973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.970973 (E_RNA) where: Base-Base interactions energy: -351.959 where: short stacking energy: -173.309 Base-Backbone interact. energy: -1.103 local terms energy: -218.908319 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -43.215 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: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -436.254462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.254462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.254462 (E_RNA) where: Base-Base interactions energy: -237.431 where: short stacking energy: -134.656 Base-Backbone interact. energy: 0.231 local terms energy: -199.054648 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -34.091 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: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -396.144218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.144218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.144218 (E_RNA) where: Base-Base interactions energy: -231.246 where: short stacking energy: -128.714 Base-Backbone interact. energy: -0.998 local terms energy: -163.899682 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -228.056398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.056398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.056398 (E_RNA) where: Base-Base interactions energy: -87.912 where: short stacking energy: -65.354 Base-Backbone interact. energy: 0.029 local terms energy: -140.173723 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: 15.698 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -222.474280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.474280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.474280 (E_RNA) where: Base-Base interactions energy: -80.013 where: short stacking energy: -46.000 Base-Backbone interact. energy: -1.296 local terms energy: -141.165398 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: 20.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -958.654594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.654594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.654594 (E_RNA) where: Base-Base interactions energy: -665.953 where: short stacking energy: -283.374 Base-Backbone interact. energy: -0.452 local terms energy: -292.249610 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -81.025 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: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -863.722901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.722901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.722901 (E_RNA) where: Base-Base interactions energy: -590.207 where: short stacking energy: -257.622 Base-Backbone interact. energy: -1.714 local terms energy: -271.801940 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -82.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -826.145690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.145690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.145690 (E_RNA) where: Base-Base interactions energy: -576.288 where: short stacking energy: -238.089 Base-Backbone interact. energy: -1.887 local terms energy: -247.970385 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -68.743 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: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -801.107031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.107031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.107031 (E_RNA) where: Base-Base interactions energy: -553.346 where: short stacking energy: -224.992 Base-Backbone interact. energy: -1.358 local terms energy: -246.402968 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -65.185 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: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -687.509768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.509768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.509768 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -213.844 Base-Backbone interact. energy: -0.817 local terms energy: -250.015502 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: 0.000 (S_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: -561.423142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.423142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.423142 (E_RNA) where: Base-Base interactions energy: -354.449 where: short stacking energy: -193.502 Base-Backbone interact. energy: -2.307 local terms energy: -204.666411 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -48.212 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -374.647645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.647645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.647645 (E_RNA) where: Base-Base interactions energy: -193.054 where: short stacking energy: -113.497 Base-Backbone interact. energy: 2.139 local terms energy: -183.733093 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -21.120 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: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -413.891169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.891169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.891169 (E_RNA) where: Base-Base interactions energy: -221.657 where: short stacking energy: -118.147 Base-Backbone interact. energy: 2.601 local terms energy: -194.835113 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -26.358 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: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -248.668117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.668117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.668117 (E_RNA) where: Base-Base interactions energy: -100.689 where: short stacking energy: -53.217 Base-Backbone interact. energy: 1.503 local terms energy: -149.481656 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.000 (S_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: 195 Temperature: 1.350000 Total energy: -249.127393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.127393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.127393 (E_RNA) where: Base-Base interactions energy: -96.753 where: short stacking energy: -67.320 Base-Backbone interact. energy: -2.350 local terms energy: -150.024207 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: 2.360 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -948.828243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.828243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.828243 (E_RNA) where: Base-Base interactions energy: -655.404 where: short stacking energy: -282.605 Base-Backbone interact. energy: 1.237 local terms energy: -294.661749 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -87.350 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: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -838.224525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.224525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.224525 (E_RNA) where: Base-Base interactions energy: -576.967 where: short stacking energy: -245.126 Base-Backbone interact. energy: -2.330 local terms energy: -258.926842 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -72.288 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -834.446131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.446131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.446131 (E_RNA) where: Base-Base interactions energy: -585.269 where: short stacking energy: -236.603 Base-Backbone interact. energy: -2.429 local terms energy: -246.748149 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -64.166 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: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -811.956297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.956297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.956297 (E_RNA) where: Base-Base interactions energy: -554.641 where: short stacking energy: -232.622 Base-Backbone interact. energy: -2.128 local terms energy: -255.187652 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -67.110 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: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -674.388951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.388951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.388951 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -217.233 Base-Backbone interact. energy: -0.739 local terms energy: -238.684952 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: 0.000 (S_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: -564.781419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.781419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.781419 (E_RNA) where: Base-Base interactions energy: -345.900 where: short stacking energy: -186.798 Base-Backbone interact. energy: 0.174 local terms energy: -219.055439 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -52.017 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: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -433.846556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.846556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.846556 (E_RNA) where: Base-Base interactions energy: -244.946 where: short stacking energy: -134.396 Base-Backbone interact. energy: 2.446 local terms energy: -191.346561 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -333.609918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.609918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.609918 (E_RNA) where: Base-Base interactions energy: -170.091 where: short stacking energy: -81.511 Base-Backbone interact. energy: 1.315 local terms energy: -164.833720 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -6.432 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -249.028983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.028983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.028983 (E_RNA) where: Base-Base interactions energy: -95.193 where: short stacking energy: -73.609 Base-Backbone interact. energy: -0.858 local terms energy: -152.978729 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: 2.675 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -223.155919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.155919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.155919 (E_RNA) where: Base-Base interactions energy: -91.977 where: short stacking energy: -55.240 Base-Backbone interact. energy: 0.208 local terms energy: -131.387021 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: 17.685 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: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -959.685209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.685209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.685209 (E_RNA) where: Base-Base interactions energy: -682.118 where: short stacking energy: -286.618 Base-Backbone interact. energy: -0.624 local terms energy: -276.942954 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -88.181 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -845.613180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.613180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.613180 (E_RNA) where: Base-Base interactions energy: -576.043 where: short stacking energy: -260.112 Base-Backbone interact. energy: -0.127 local terms energy: -269.443047 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -77.814 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: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -823.263896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.263896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.263896 (E_RNA) where: Base-Base interactions energy: -566.647 where: short stacking energy: -243.970 Base-Backbone interact. energy: -1.443 local terms energy: -255.173290 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -72.222 Dist. restrs. and SS energy: 0.000 (S_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: 197 Temperature: 1.050000 Total energy: -826.309580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.309580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.309580 (E_RNA) where: Base-Base interactions energy: -582.782 where: short stacking energy: -240.601 Base-Backbone interact. energy: 1.757 local terms energy: -245.285286 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -72.369 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: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -655.636517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.636517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.636517 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -213.013 Base-Backbone interact. energy: -0.888 local terms energy: -237.812253 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -66.109 Dist. restrs. and SS energy: 0.000 (S_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: 197 Temperature: 1.150000 Total energy: -613.086539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.086539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.086539 (E_RNA) where: Base-Base interactions energy: -395.928 where: short stacking energy: -178.124 Base-Backbone interact. energy: 0.094 local terms energy: -217.252889 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -57.010 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -463.587621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.587621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.587621 (E_RNA) where: Base-Base interactions energy: -274.870 where: short stacking energy: -123.965 Base-Backbone interact. energy: 2.903 local terms energy: -191.620318 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -334.910110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.910110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.910110 (E_RNA) where: Base-Base interactions energy: -154.120 where: short stacking energy: -95.503 Base-Backbone interact. energy: -0.786 local terms energy: -180.004117 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -17.519 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -241.953881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.953881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.953881 (E_RNA) where: Base-Base interactions energy: -92.360 where: short stacking energy: -74.032 Base-Backbone interact. energy: -0.824 local terms energy: -148.770402 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: 6.331 Dist. restrs. and SS energy: 0.000 (S_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: 197 Temperature: 1.350000 Total energy: -211.270213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.270213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.270213 (E_RNA) where: Base-Base interactions energy: -81.776 where: short stacking energy: -65.457 Base-Backbone interact. energy: 1.797 local terms energy: -131.291142 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: 12.864 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: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -967.668362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.668362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.668362 (E_RNA) where: Base-Base interactions energy: -679.386 where: short stacking energy: -295.620 Base-Backbone interact. energy: -0.888 local terms energy: -287.394768 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -87.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -850.766795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.766795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.766795 (E_RNA) where: Base-Base interactions energy: -577.533 where: short stacking energy: -246.305 Base-Backbone interact. energy: -0.736 local terms energy: -272.497440 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -75.584 Dist. restrs. and SS energy: 0.000 (S_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: 198 Temperature: 1.000000 Total energy: -830.927626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.927626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.927626 (E_RNA) where: Base-Base interactions energy: -565.410 where: short stacking energy: -231.585 Base-Backbone interact. energy: -1.430 local terms energy: -264.087926 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -64.041 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: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -794.987130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.987130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.987130 (E_RNA) where: Base-Base interactions energy: -545.056 where: short stacking energy: -240.670 Base-Backbone interact. energy: -1.063 local terms energy: -248.868300 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -72.353 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: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -639.706491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.706491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.706491 (E_RNA) where: Base-Base interactions energy: -406.819 where: short stacking energy: -189.904 Base-Backbone interact. energy: 1.365 local terms energy: -234.252362 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -60.166 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -665.313643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.313643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.313643 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -202.836 Base-Backbone interact. energy: -1.432 local terms energy: -225.836136 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -491.481425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.481425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.481425 (E_RNA) where: Base-Base interactions energy: -279.383 where: short stacking energy: -150.657 Base-Backbone interact. energy: -1.658 local terms energy: -210.440135 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -36.446 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: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -341.749013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.749013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.749013 (E_RNA) where: Base-Base interactions energy: -176.645 where: short stacking energy: -107.734 Base-Backbone interact. energy: -1.048 local terms energy: -164.056071 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -13.651 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -263.286202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.286202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.286202 (E_RNA) where: Base-Base interactions energy: -115.136 where: short stacking energy: -75.686 Base-Backbone interact. energy: -1.060 local terms energy: -147.089923 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -8.390 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -230.108823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.108823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.108823 (E_RNA) where: Base-Base interactions energy: -77.451 where: short stacking energy: -59.731 Base-Backbone interact. energy: 2.072 local terms energy: -154.729734 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -4.757 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: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -980.204372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.204372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.204372 (E_RNA) where: Base-Base interactions energy: -682.171 where: short stacking energy: -290.293 Base-Backbone interact. energy: -0.735 local terms energy: -297.298902 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -90.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -872.089657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.089657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.089657 (E_RNA) where: Base-Base interactions energy: -580.043 where: short stacking energy: -243.929 Base-Backbone interact. energy: -0.157 local terms energy: -291.889803 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -77.260 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: 199 Temperature: 1.000000 Total energy: -820.184592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.184592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.184592 (E_RNA) where: Base-Base interactions energy: -564.876 where: short stacking energy: -238.622 Base-Backbone interact. energy: -1.502 local terms energy: -253.806130 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -64.638 Dist. restrs. and SS energy: 0.000 (S_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: 199 Temperature: 1.050000 Total energy: -814.303105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.303105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.303105 (E_RNA) where: Base-Base interactions energy: -559.355 where: short stacking energy: -236.206 Base-Backbone interact. energy: -0.697 local terms energy: -254.251865 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -77.549 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: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -624.165361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.165361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.165361 (E_RNA) where: Base-Base interactions energy: -385.398 where: short stacking energy: -197.904 Base-Backbone interact. energy: -0.447 local terms energy: -238.320841 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -64.168 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -650.386357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.386357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.386357 (E_RNA) where: Base-Base interactions energy: -424.646 where: short stacking energy: -190.004 Base-Backbone interact. energy: -1.116 local terms energy: -224.623701 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -47.463 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: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -483.961257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.961257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.961257 (E_RNA) where: Base-Base interactions energy: -287.579 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.733 local terms energy: -195.649499 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -41.967 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: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -303.742647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.742647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.742647 (E_RNA) where: Base-Base interactions energy: -138.451 where: short stacking energy: -82.566 Base-Backbone interact. energy: -0.508 local terms energy: -164.783462 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -14.460 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -242.249365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.249365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.249365 (E_RNA) where: Base-Base interactions energy: -91.559 where: short stacking energy: -78.881 Base-Backbone interact. energy: 3.632 local terms energy: -154.322660 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: 1.060 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: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -210.881376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.881376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.881376 (E_RNA) where: Base-Base interactions energy: -72.808 where: short stacking energy: -58.960 Base-Backbone interact. energy: -0.040 local terms energy: -138.032698 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: 0.697 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -983.691506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.691506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.691506 (E_RNA) where: Base-Base interactions energy: -684.644 where: short stacking energy: -289.484 Base-Backbone interact. energy: -0.234 local terms energy: -298.813186 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -60.850 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -88.204 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: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -848.075694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.075694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.075694 (E_RNA) where: Base-Base interactions energy: -587.353 where: short stacking energy: -239.388 Base-Backbone interact. energy: 0.912 local terms energy: -261.634821 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -65.827 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: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -836.504880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.504880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.504880 (E_RNA) where: Base-Base interactions energy: -568.845 where: short stacking energy: -230.185 Base-Backbone interact. energy: -0.943 local terms energy: -266.717442 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -70.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -814.718586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.718586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.718586 (E_RNA) where: Base-Base interactions energy: -575.888 where: short stacking energy: -234.563 Base-Backbone interact. energy: -0.753 local terms energy: -238.077290 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -64.039 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: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -649.815305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.815305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.815305 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -191.469 Base-Backbone interact. energy: -2.469 local terms energy: -227.250862 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -50.354 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: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -638.987064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.987064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.987064 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -195.119 Base-Backbone interact. energy: 0.331 local terms energy: -220.730065 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -448.814542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.814542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.814542 (E_RNA) where: Base-Base interactions energy: -268.606 where: short stacking energy: -137.666 Base-Backbone interact. energy: 0.198 local terms energy: -180.406721 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -21.341 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: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -357.152020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.152020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.152020 (E_RNA) where: Base-Base interactions energy: -186.880 where: short stacking energy: -115.099 Base-Backbone interact. energy: -1.689 local terms energy: -168.582682 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_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: 200 Temperature: 1.300000 Total energy: -232.211509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.211509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.211509 (E_RNA) where: Base-Base interactions energy: -67.126 where: short stacking energy: -65.915 Base-Backbone interact. energy: -1.200 local terms energy: -163.885095 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -2.116 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: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -242.204601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.204601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.204601 (E_RNA) where: Base-Base interactions energy: -95.613 where: short stacking energy: -66.275 Base-Backbone interact. energy: -0.489 local terms energy: -146.101749 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: 6.536 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: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -954.462864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.462864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.462864 (E_RNA) where: Base-Base interactions energy: -668.667 where: short stacking energy: -292.174 Base-Backbone interact. energy: -0.060 local terms energy: -285.735514 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -89.493 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -839.026699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.026699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.026699 (E_RNA) where: Base-Base interactions energy: -553.558 where: short stacking energy: -247.625 Base-Backbone interact. energy: -1.161 local terms energy: -284.307927 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -59.953 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -82.049 Dist. restrs. and SS energy: 0.000 (S_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: 201 Temperature: 1.000000 Total energy: -837.276881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.276881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.276881 (E_RNA) where: Base-Base interactions energy: -577.131 where: short stacking energy: -225.312 Base-Backbone interact. energy: -1.498 local terms energy: -258.647292 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -66.997 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -813.159252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.159252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.159252 (E_RNA) where: Base-Base interactions energy: -557.213 where: short stacking energy: -227.509 Base-Backbone interact. energy: -2.110 local terms energy: -253.837001 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -70.192 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -638.906193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.906193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.906193 (E_RNA) where: Base-Base interactions energy: -409.537 where: short stacking energy: -186.275 Base-Backbone interact. energy: -1.441 local terms energy: -227.927762 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -49.705 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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -605.784703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.784703 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -184.649 Base-Backbone interact. energy: -0.484 local terms energy: -213.657489 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.000 (S_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: 201 Temperature: 1.200000 Total energy: -477.532707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.532707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.532707 (E_RNA) where: Base-Base interactions energy: -279.402 where: short stacking energy: -144.614 Base-Backbone interact. energy: -1.083 local terms energy: -197.048240 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -372.939395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.939395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.939395 (E_RNA) where: Base-Base interactions energy: -181.110 where: short stacking energy: -84.462 Base-Backbone interact. energy: -1.267 local terms energy: -190.561819 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -19.845 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: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -286.643293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.643293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.643293 (E_RNA) where: Base-Base interactions energy: -138.127 where: short stacking energy: -92.974 Base-Backbone interact. energy: -0.474 local terms energy: -148.042907 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -7.600 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -227.997542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.997542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.997542 (E_RNA) where: Base-Base interactions energy: -85.319 where: short stacking energy: -63.744 Base-Backbone interact. energy: 1.082 local terms energy: -143.760145 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: 0.696 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -964.800496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.800496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.800496 (E_RNA) where: Base-Base interactions energy: -664.892 where: short stacking energy: -283.129 Base-Backbone interact. energy: -0.668 local terms energy: -299.240753 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -62.152 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -88.866 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: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -840.940564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.940564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.940564 (E_RNA) where: Base-Base interactions energy: -559.941 where: short stacking energy: -245.766 Base-Backbone interact. energy: -1.917 local terms energy: -279.082020 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -81.814 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -835.918503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.918503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.918503 (E_RNA) where: Base-Base interactions energy: -571.854 where: short stacking energy: -227.664 Base-Backbone interact. energy: -0.474 local terms energy: -263.590609 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: 0.000 (S_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: 202 Temperature: 1.050000 Total energy: -813.988436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.988436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.988436 (E_RNA) where: Base-Base interactions energy: -557.988 where: short stacking energy: -237.591 Base-Backbone interact. energy: -1.845 local terms energy: -254.156150 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -71.843 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: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -630.615135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.615135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.615135 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -180.897 Base-Backbone interact. energy: -1.620 local terms energy: -217.443230 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -591.476209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.476209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476209 (E_RNA) where: Base-Base interactions energy: -382.840 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.355 local terms energy: -208.281348 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -42.070 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: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -491.064169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.064169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.064169 (E_RNA) where: Base-Base interactions energy: -282.546 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.060 local terms energy: -208.458471 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -43.967 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -328.262419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.262419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.262419 (E_RNA) where: Base-Base interactions energy: -157.795 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.476 local terms energy: -169.991169 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: 2.088 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: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -227.836634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.836634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.836634 (E_RNA) where: Base-Base interactions energy: -90.755 where: short stacking energy: -64.214 Base-Backbone interact. energy: -0.879 local terms energy: -136.203091 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: 9.776 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: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -243.522199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.522199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.522199 (E_RNA) where: Base-Base interactions energy: -110.038 where: short stacking energy: -72.966 Base-Backbone interact. energy: -0.554 local terms energy: -132.930651 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: 1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -984.243326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.243326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.243326 (E_RNA) where: Base-Base interactions energy: -673.647 where: short stacking energy: -288.820 Base-Backbone interact. energy: -0.368 local terms energy: -310.228532 where: bonds (distance) C4'-P energy: -56.117 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -92.048 Dist. restrs. and SS energy: 0.000 (S_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: 203 Temperature: 0.950000 Total energy: -859.449834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.449834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.449834 (E_RNA) where: Base-Base interactions energy: -584.087 where: short stacking energy: -251.787 Base-Backbone interact. energy: -0.941 local terms energy: -274.421337 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -76.102 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: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -807.649395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.649395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.649395 (E_RNA) where: Base-Base interactions energy: -547.884 where: short stacking energy: -245.935 Base-Backbone interact. energy: -0.553 local terms energy: -259.213173 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -75.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -818.414596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.414596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.414596 (E_RNA) where: Base-Base interactions energy: -560.953 where: short stacking energy: -251.847 Base-Backbone interact. energy: 1.862 local terms energy: -259.323250 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -73.716 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -624.777722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.777722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.777722 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -184.372 Base-Backbone interact. energy: -0.310 local terms energy: -223.799635 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -601.321225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.321225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.321225 (E_RNA) where: Base-Base interactions energy: -381.308 where: short stacking energy: -184.889 Base-Backbone interact. energy: -0.722 local terms energy: -219.290790 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.000 (S_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: 203 Temperature: 1.200000 Total energy: -480.235756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.235756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.235756 (E_RNA) where: Base-Base interactions energy: -291.555 where: short stacking energy: -137.792 Base-Backbone interact. energy: 2.067 local terms energy: -190.747785 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -28.597 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: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -313.292245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.292245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.292245 (E_RNA) where: Base-Base interactions energy: -156.301 where: short stacking energy: -83.780 Base-Backbone interact. energy: -0.890 local terms energy: -156.100996 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_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: 203 Temperature: 1.300000 Total energy: -243.147479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.147479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.147479 (E_RNA) where: Base-Base interactions energy: -95.022 where: short stacking energy: -77.643 Base-Backbone interact. energy: -0.544 local terms energy: -147.581777 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: 4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -251.988880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.988880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.988880 (E_RNA) where: Base-Base interactions energy: -83.926 where: short stacking energy: -64.605 Base-Backbone interact. energy: -2.134 local terms energy: -165.928441 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -963.001865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.001865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.001865 (E_RNA) where: Base-Base interactions energy: -660.756 where: short stacking energy: -294.710 Base-Backbone interact. energy: -1.428 local terms energy: -300.817851 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -89.274 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: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -856.804320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.804320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.804320 (E_RNA) where: Base-Base interactions energy: -574.084 where: short stacking energy: -233.049 Base-Backbone interact. energy: -2.144 local terms energy: -280.576621 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -60.214 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -79.156 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: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -850.491442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.491442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.491442 (E_RNA) where: Base-Base interactions energy: -565.041 where: short stacking energy: -250.806 Base-Backbone interact. energy: -0.368 local terms energy: -285.083263 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -74.891 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: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -765.664192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.664192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.664192 (E_RNA) where: Base-Base interactions energy: -515.426 where: short stacking energy: -228.467 Base-Backbone interact. energy: -0.847 local terms energy: -249.391133 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -70.146 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: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -660.371769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.371769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.371769 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -204.902 Base-Backbone interact. energy: 0.077 local terms energy: -237.397414 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 0.000 (S_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: 204 Temperature: 1.150000 Total energy: -639.617671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.617671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.617671 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -188.209 Base-Backbone interact. energy: -1.323 local terms energy: -216.133501 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -48.635 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: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -484.187433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.187433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.187433 (E_RNA) where: Base-Base interactions energy: -293.906 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.720 local terms energy: -189.561383 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -36.868 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: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -331.161204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.161204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.161204 (E_RNA) where: Base-Base interactions energy: -177.351 where: short stacking energy: -91.073 Base-Backbone interact. energy: -0.658 local terms energy: -153.151590 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.000 (S_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: 204 Temperature: 1.300000 Total energy: -237.018097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.018097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.018097 (E_RNA) where: Base-Base interactions energy: -93.089 where: short stacking energy: -88.308 Base-Backbone interact. energy: -0.537 local terms energy: -143.392348 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: 1.646 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -232.760402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.760402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.760402 (E_RNA) where: Base-Base interactions energy: -87.389 where: short stacking energy: -48.375 Base-Backbone interact. energy: -1.730 local terms energy: -143.641123 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: 5.064 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: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -971.854054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.854054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.854054 (E_RNA) where: Base-Base interactions energy: -674.829 where: short stacking energy: -296.480 Base-Backbone interact. energy: 0.450 local terms energy: -297.474935 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -92.829 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -842.453891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.453891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.453891 (E_RNA) where: Base-Base interactions energy: -574.151 where: short stacking energy: -239.435 Base-Backbone interact. energy: -0.277 local terms energy: -268.026027 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -73.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -822.239790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.239790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.239790 (E_RNA) where: Base-Base interactions energy: -557.554 where: short stacking energy: -240.812 Base-Backbone interact. energy: -2.365 local terms energy: -262.321014 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -75.496 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: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -765.053366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.053366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.053366 (E_RNA) where: Base-Base interactions energy: -508.584 where: short stacking energy: -237.476 Base-Backbone interact. energy: 0.603 local terms energy: -257.072322 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -66.973 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -665.094165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.094165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.094165 (E_RNA) where: Base-Base interactions energy: -433.460 where: short stacking energy: -199.073 Base-Backbone interact. energy: -0.617 local terms energy: -231.017734 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -60.240 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: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -635.943162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.943162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.943162 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -152.649 Base-Backbone interact. energy: 6.953 local terms energy: -210.315594 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -41.611 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -494.019749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.019749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.019749 (E_RNA) where: Base-Base interactions energy: -307.284 where: short stacking energy: -149.659 Base-Backbone interact. energy: -1.767 local terms energy: -184.968032 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -31.077 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -328.168875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.168875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.168875 (E_RNA) where: Base-Base interactions energy: -150.246 where: short stacking energy: -87.853 Base-Backbone interact. energy: -1.800 local terms energy: -176.122617 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -11.636 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: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -233.377751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.377751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.377751 (E_RNA) where: Base-Base interactions energy: -86.106 where: short stacking energy: -74.232 Base-Backbone interact. energy: -0.776 local terms energy: -146.495501 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: 4.637 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: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -223.947200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.947200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.947200 (E_RNA) where: Base-Base interactions energy: -82.116 where: short stacking energy: -66.159 Base-Backbone interact. energy: 1.776 local terms energy: -143.607428 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: 10.557 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: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -965.549951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.549951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.549951 (E_RNA) where: Base-Base interactions energy: -668.719 where: short stacking energy: -291.565 Base-Backbone interact. energy: -1.387 local terms energy: -295.444363 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -94.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -851.235280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.235280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.235280 (E_RNA) where: Base-Base interactions energy: -587.507 where: short stacking energy: -245.556 Base-Backbone interact. energy: -0.706 local terms energy: -263.022311 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -70.150 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: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -836.815841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.815841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.815841 (E_RNA) where: Base-Base interactions energy: -565.639 where: short stacking energy: -242.296 Base-Backbone interact. energy: 1.725 local terms energy: -272.901526 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: 0.000 (S_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: 206 Temperature: 1.050000 Total energy: -771.418504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.418504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.418504 (E_RNA) where: Base-Base interactions energy: -525.021 where: short stacking energy: -223.325 Base-Backbone interact. energy: -0.798 local terms energy: -245.599346 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -65.714 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -690.645495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.645495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.645495 (E_RNA) where: Base-Base interactions energy: -458.636 where: short stacking energy: -178.425 Base-Backbone interact. energy: -0.697 local terms energy: -231.312751 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -47.799 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: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -623.981846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.981846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.981846 (E_RNA) where: Base-Base interactions energy: -418.938 where: short stacking energy: -194.125 Base-Backbone interact. energy: 0.729 local terms energy: -205.773296 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -44.786 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: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -494.595623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.595623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.595623 (E_RNA) where: Base-Base interactions energy: -308.734 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.002 local terms energy: -185.859740 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -25.938 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: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -345.998930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.998930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.998930 (E_RNA) where: Base-Base interactions energy: -201.314 where: short stacking energy: -103.317 Base-Backbone interact. energy: 4.482 local terms energy: -149.167292 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -5.481 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: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -229.352508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.352508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.352508 (E_RNA) where: Base-Base interactions energy: -75.476 where: short stacking energy: -73.575 Base-Backbone interact. energy: 0.808 local terms energy: -154.685134 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -8.365 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -214.502671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.502671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.502671 (E_RNA) where: Base-Base interactions energy: -82.265 where: short stacking energy: -67.192 Base-Backbone interact. energy: -0.743 local terms energy: -131.494931 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -3.762 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: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -961.043147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.043147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.043147 (E_RNA) where: Base-Base interactions energy: -652.831 where: short stacking energy: -285.210 Base-Backbone interact. energy: -1.383 local terms energy: -306.829619 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -90.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -852.795426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.795426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.795426 (E_RNA) where: Base-Base interactions energy: -605.042 where: short stacking energy: -251.903 Base-Backbone interact. energy: -0.558 local terms energy: -247.195262 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -73.178 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: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -817.183636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.183636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.183636 (E_RNA) where: Base-Base interactions energy: -571.738 where: short stacking energy: -251.745 Base-Backbone interact. energy: 0.597 local terms energy: -246.042144 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -71.850 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -777.162941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.162941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.162941 (E_RNA) where: Base-Base interactions energy: -527.230 where: short stacking energy: -234.838 Base-Backbone interact. energy: -1.362 local terms energy: -248.570837 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -69.957 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -738.559324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.559324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.559324 (E_RNA) where: Base-Base interactions energy: -509.250 where: short stacking energy: -227.742 Base-Backbone interact. energy: 0.136 local terms energy: -229.445435 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -59.501 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: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -609.727303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.727303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.727303 (E_RNA) where: Base-Base interactions energy: -394.017 where: short stacking energy: -184.158 Base-Backbone interact. energy: 3.505 local terms energy: -219.215756 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -45.149 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -486.354376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.354376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.354376 (E_RNA) where: Base-Base interactions energy: -300.541 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.751 local terms energy: -185.062732 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -31.515 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: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -310.667472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.667472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.667472 (E_RNA) where: Base-Base interactions energy: -150.441 where: short stacking energy: -91.278 Base-Backbone interact. energy: 6.712 local terms energy: -166.938414 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -16.451 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: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -235.337891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.337891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.337891 (E_RNA) where: Base-Base interactions energy: -77.077 where: short stacking energy: -69.687 Base-Backbone interact. energy: 1.560 local terms energy: -159.820346 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: 3.714 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -224.567823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.567823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.567823 (E_RNA) where: Base-Base interactions energy: -74.827 where: short stacking energy: -53.914 Base-Backbone interact. energy: 0.179 local terms energy: -149.919416 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: 4.083 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: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -954.726724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.726724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.726724 (E_RNA) where: Base-Base interactions energy: -673.270 where: short stacking energy: -291.606 Base-Backbone interact. energy: -0.195 local terms energy: -281.261635 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -91.581 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: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -845.159015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.159015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.159015 (E_RNA) where: Base-Base interactions energy: -582.839 where: short stacking energy: -235.100 Base-Backbone interact. energy: -1.257 local terms energy: -261.063012 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -73.751 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: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -836.225826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.225826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.225826 (E_RNA) where: Base-Base interactions energy: -574.933 where: short stacking energy: -243.012 Base-Backbone interact. energy: -0.738 local terms energy: -260.555049 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -56.373 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -71.804 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: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -790.157759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.157759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.157759 (E_RNA) where: Base-Base interactions energy: -556.091 where: short stacking energy: -231.090 Base-Backbone interact. energy: 1.038 local terms energy: -235.104805 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -64.645 Dist. restrs. and SS energy: 0.000 (S_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: 208 Temperature: 1.100000 Total energy: -747.390205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.390205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.390205 (E_RNA) where: Base-Base interactions energy: -507.926 where: short stacking energy: -202.404 Base-Backbone interact. energy: -1.562 local terms energy: -237.902097 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -61.231 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: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -644.103586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.103586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.103586 (E_RNA) where: Base-Base interactions energy: -413.476 where: short stacking energy: -199.445 Base-Backbone interact. energy: -0.169 local terms energy: -230.459168 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -50.241 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: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -492.864095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.864095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.864095 (E_RNA) where: Base-Base interactions energy: -310.164 where: short stacking energy: -137.636 Base-Backbone interact. energy: -0.501 local terms energy: -182.199684 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -26.204 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: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -315.750793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.750793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.750793 (E_RNA) where: Base-Base interactions energy: -144.991 where: short stacking energy: -95.767 Base-Backbone interact. energy: 0.526 local terms energy: -171.286058 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.000 (S_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: 208 Temperature: 1.300000 Total energy: -236.232501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.232501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.232501 (E_RNA) where: Base-Base interactions energy: -83.702 where: short stacking energy: -62.168 Base-Backbone interact. energy: -1.779 local terms energy: -150.751238 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: 8.667 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: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -224.327193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.327193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.327193 (E_RNA) where: Base-Base interactions energy: -77.321 where: short stacking energy: -62.008 Base-Backbone interact. energy: 0.627 local terms energy: -147.633301 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: 3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -950.397637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.397637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.397637 (E_RNA) where: Base-Base interactions energy: -653.279 where: short stacking energy: -284.087 Base-Backbone interact. energy: -0.203 local terms energy: -296.915993 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -88.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -847.939293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.939293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.939293 (E_RNA) where: Base-Base interactions energy: -579.850 where: short stacking energy: -236.132 Base-Backbone interact. energy: -0.555 local terms energy: -267.534637 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -74.853 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -831.107889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.107889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.107889 (E_RNA) where: Base-Base interactions energy: -561.261 where: short stacking energy: -237.769 Base-Backbone interact. energy: 0.382 local terms energy: -270.228693 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -74.227 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: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -773.406804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.406804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.406804 (E_RNA) where: Base-Base interactions energy: -526.086 where: short stacking energy: -231.557 Base-Backbone interact. energy: -1.927 local terms energy: -245.394352 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -63.473 Dist. restrs. and SS energy: 0.000 (S_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: 209 Temperature: 1.100000 Total energy: -733.250229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.250229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.250229 (E_RNA) where: Base-Base interactions energy: -494.273 where: short stacking energy: -198.125 Base-Backbone interact. energy: -0.815 local terms energy: -238.162312 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -55.631 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: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -630.234524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.234524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.234524 (E_RNA) where: Base-Base interactions energy: -391.653 where: short stacking energy: -190.430 Base-Backbone interact. energy: -1.350 local terms energy: -237.230763 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -55.426 Dist. restrs. and SS energy: 0.000 (S_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: 209 Temperature: 1.200000 Total energy: -549.960770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.960770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.960770 (E_RNA) where: Base-Base interactions energy: -352.591 where: short stacking energy: -160.137 Base-Backbone interact. energy: 3.866 local terms energy: -201.235198 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -35.082 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: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -364.723596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.723596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.723596 (E_RNA) where: Base-Base interactions energy: -182.313 where: short stacking energy: -106.013 Base-Backbone interact. energy: -0.487 local terms energy: -181.923686 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -22.757 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -236.353630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.353630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.353630 (E_RNA) where: Base-Base interactions energy: -95.761 where: short stacking energy: -64.216 Base-Backbone interact. energy: 0.766 local terms energy: -141.358453 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: 6.827 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: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -215.639984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.639984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.639984 (E_RNA) where: Base-Base interactions energy: -63.902 where: short stacking energy: -59.419 Base-Backbone interact. energy: -0.153 local terms energy: -151.585015 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: 12.633 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: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -958.650728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.650728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.650728 (E_RNA) where: Base-Base interactions energy: -662.684 where: short stacking energy: -295.899 Base-Backbone interact. energy: 2.060 local terms energy: -298.027313 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -90.834 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: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -843.589298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.589298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.589298 (E_RNA) where: Base-Base interactions energy: -586.606 where: short stacking energy: -248.740 Base-Backbone interact. energy: -1.235 local terms energy: -255.748061 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -70.848 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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -820.409663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.409663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.409663 (E_RNA) where: Base-Base interactions energy: -563.004 where: short stacking energy: -231.774 Base-Backbone interact. energy: 0.223 local terms energy: -257.628124 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -70.781 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: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -783.242359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.242359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.242359 (E_RNA) where: Base-Base interactions energy: -524.011 where: short stacking energy: -229.898 Base-Backbone interact. energy: -0.452 local terms energy: -258.779401 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -67.450 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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -761.129137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.129137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.129137 (E_RNA) where: Base-Base interactions energy: -515.497 where: short stacking energy: -226.518 Base-Backbone interact. energy: -1.239 local terms energy: -244.392914 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -652.443111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.443111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.443111 (E_RNA) where: Base-Base interactions energy: -413.661 where: short stacking energy: -200.343 Base-Backbone interact. energy: -0.347 local terms energy: -238.434778 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -56.834 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: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -497.692268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.692268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.692268 (E_RNA) where: Base-Base interactions energy: -291.912 where: short stacking energy: -147.261 Base-Backbone interact. energy: -1.651 local terms energy: -204.129262 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -35.375 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: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -362.673540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.673540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.673540 (E_RNA) where: Base-Base interactions energy: -198.007 where: short stacking energy: -109.566 Base-Backbone interact. energy: -0.886 local terms energy: -163.780731 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -20.980 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -245.038549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.038549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.038549 (E_RNA) where: Base-Base interactions energy: -79.371 where: short stacking energy: -69.689 Base-Backbone interact. energy: -0.601 local terms energy: -165.066553 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_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: 210 Temperature: 1.350000 Total energy: -217.750398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.750398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.750398 (E_RNA) where: Base-Base interactions energy: -78.317 where: short stacking energy: -53.813 Base-Backbone interact. energy: 0.128 local terms energy: -139.561267 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: 13.675 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: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -973.268018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.268018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.268018 (E_RNA) where: Base-Base interactions energy: -673.760 where: short stacking energy: -293.556 Base-Backbone interact. energy: -1.819 local terms energy: -297.688877 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -87.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -855.558496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.558496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.558496 (E_RNA) where: Base-Base interactions energy: -584.148 where: short stacking energy: -237.298 Base-Backbone interact. energy: 0.382 local terms energy: -271.792455 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -69.975 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: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -832.818845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.818845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.818845 (E_RNA) where: Base-Base interactions energy: -561.235 where: short stacking energy: -227.866 Base-Backbone interact. energy: 1.890 local terms energy: -273.473938 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -73.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -774.017998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.017998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.017998 (E_RNA) where: Base-Base interactions energy: -552.052 where: short stacking energy: -231.445 Base-Backbone interact. energy: 2.516 local terms energy: -224.481140 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -59.247 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: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -741.200867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.200867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.200867 (E_RNA) where: Base-Base interactions energy: -488.658 where: short stacking energy: -215.035 Base-Backbone interact. energy: -0.813 local terms energy: -251.729508 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -67.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -643.759443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.759443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.759443 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -198.080 Base-Backbone interact. energy: -1.268 local terms energy: -239.161720 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -53.312 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: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -579.390655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.390655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.390655 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -172.342 Base-Backbone interact. energy: -0.142 local terms energy: -212.413747 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -54.332 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -47.538 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: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -391.058371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.058371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.058371 (E_RNA) where: Base-Base interactions energy: -206.629 where: short stacking energy: -105.183 Base-Backbone interact. energy: -0.494 local terms energy: -183.935377 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -10.879 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: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -251.337534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.337534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.337534 (E_RNA) where: Base-Base interactions energy: -107.676 where: short stacking energy: -58.972 Base-Backbone interact. energy: -0.318 local terms energy: -143.343834 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (S_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: 211 Temperature: 1.350000 Total energy: -231.878073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.878073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.878073 (E_RNA) where: Base-Base interactions energy: -83.643 where: short stacking energy: -68.958 Base-Backbone interact. energy: 5.808 local terms energy: -154.043031 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: 0.475 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -950.388618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.388618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.388618 (E_RNA) where: Base-Base interactions energy: -664.917 where: short stacking energy: -290.873 Base-Backbone interact. energy: -0.917 local terms energy: -284.554566 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -86.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -847.196830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.196830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.196830 (E_RNA) where: Base-Base interactions energy: -596.530 where: short stacking energy: -226.301 Base-Backbone interact. energy: -0.640 local terms energy: -250.026555 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -66.448 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: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -830.126070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.126070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.126070 (E_RNA) where: Base-Base interactions energy: -561.370 where: short stacking energy: -240.527 Base-Backbone interact. energy: -0.195 local terms energy: -268.561229 where: bonds (distance) C4'-P energy: -57.643 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -75.550 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: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -778.770202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.770202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.770202 (E_RNA) where: Base-Base interactions energy: -527.394 where: short stacking energy: -239.790 Base-Backbone interact. energy: -0.578 local terms energy: -250.798063 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -70.515 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: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -758.892520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.892520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.892520 (E_RNA) where: Base-Base interactions energy: -520.040 where: short stacking energy: -224.861 Base-Backbone interact. energy: -0.804 local terms energy: -238.048352 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -63.944 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -615.150962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.150962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.150962 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -182.397 Base-Backbone interact. energy: 1.422 local terms energy: -212.235499 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: 0.000 (S_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: 212 Temperature: 1.200000 Total energy: -601.894625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.894625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.894625 (E_RNA) where: Base-Base interactions energy: -392.376 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.612 local terms energy: -208.906216 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -45.294 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -347.547834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.547834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.547834 (E_RNA) where: Base-Base interactions energy: -185.290 where: short stacking energy: -96.857 Base-Backbone interact. energy: -1.923 local terms energy: -160.334984 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 0.000 (S_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: 212 Temperature: 1.300000 Total energy: -267.943136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.943136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.943136 (E_RNA) where: Base-Base interactions energy: -125.601 where: short stacking energy: -85.067 Base-Backbone interact. energy: -0.459 local terms energy: -141.882984 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: 0.488 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -221.137781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.137781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.137781 (E_RNA) where: Base-Base interactions energy: -100.114 where: short stacking energy: -57.122 Base-Backbone interact. energy: 1.464 local terms energy: -122.487404 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: 10.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -956.573929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.573929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.573929 (E_RNA) where: Base-Base interactions energy: -649.443 where: short stacking energy: -279.328 Base-Backbone interact. energy: -2.005 local terms energy: -305.125809 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -66.154 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -88.588 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -855.061729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.061729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.061729 (E_RNA) where: Base-Base interactions energy: -578.763 where: short stacking energy: -236.093 Base-Backbone interact. energy: -0.258 local terms energy: -276.040413 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -80.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -836.877899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.877899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.877899 (E_RNA) where: Base-Base interactions energy: -577.544 where: short stacking energy: -237.574 Base-Backbone interact. energy: -0.203 local terms energy: -259.130863 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -66.217 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: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -768.420285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.420285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.420285 (E_RNA) where: Base-Base interactions energy: -532.040 where: short stacking energy: -243.721 Base-Backbone interact. energy: 0.303 local terms energy: -236.683227 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -72.270 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -755.343699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.343699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.343699 (E_RNA) where: Base-Base interactions energy: -517.859 where: short stacking energy: -218.312 Base-Backbone interact. energy: -0.566 local terms energy: -236.918291 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -68.296 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: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -588.690402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.690402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690402 (E_RNA) where: Base-Base interactions energy: -366.089 where: short stacking energy: -177.267 Base-Backbone interact. energy: -1.762 local terms energy: -220.839418 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -49.807 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -609.280379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.280379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.280379 (E_RNA) where: Base-Base interactions energy: -381.754 where: short stacking energy: -178.800 Base-Backbone interact. energy: -0.487 local terms energy: -227.039562 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -50.046 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: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -327.678391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.678391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.678391 (E_RNA) where: Base-Base interactions energy: -152.789 where: short stacking energy: -106.872 Base-Backbone interact. energy: -1.248 local terms energy: -173.641794 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.000 (S_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: 213 Temperature: 1.300000 Total energy: -245.145658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.145658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.145658 (E_RNA) where: Base-Base interactions energy: -95.416 where: short stacking energy: -88.468 Base-Backbone interact. energy: -0.683 local terms energy: -149.046418 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: 0.724 Dist. restrs. and SS energy: 0.000 (S_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: 213 Temperature: 1.350000 Total energy: -229.676161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.676161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.676161 (E_RNA) where: Base-Base interactions energy: -91.490 where: short stacking energy: -74.792 Base-Backbone interact. energy: 0.617 local terms energy: -138.803074 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: 5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -947.941294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.941294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.941294 (E_RNA) where: Base-Base interactions energy: -656.759 where: short stacking energy: -289.781 Base-Backbone interact. energy: 0.124 local terms energy: -291.306409 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -45.608 tors. eta vs tors. theta energy: -85.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -852.854416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.854416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.854416 (E_RNA) where: Base-Base interactions energy: -583.854 where: short stacking energy: -235.101 Base-Backbone interact. energy: -1.172 local terms energy: -267.828651 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -77.196 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: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -843.017151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.017151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.017151 (E_RNA) where: Base-Base interactions energy: -570.623 where: short stacking energy: -238.373 Base-Backbone interact. energy: 5.171 local terms energy: -277.564660 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -72.464 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -780.079961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.079961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.079961 (E_RNA) where: Base-Base interactions energy: -532.361 where: short stacking energy: -243.534 Base-Backbone interact. energy: -1.511 local terms energy: -246.208539 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -77.499 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: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -730.051805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.051805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.051805 (E_RNA) where: Base-Base interactions energy: -485.289 where: short stacking energy: -195.248 Base-Backbone interact. energy: -2.252 local terms energy: -242.511339 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -57.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -614.868653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.868653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.868653 (E_RNA) where: Base-Base interactions energy: -380.950 where: short stacking energy: -192.121 Base-Backbone interact. energy: 0.389 local terms energy: -234.308016 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -64.216 Dist. restrs. and SS energy: 0.000 (S_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: 214 Temperature: 1.200000 Total energy: -590.162245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.162245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162245 (E_RNA) where: Base-Base interactions energy: -385.184 where: short stacking energy: -189.957 Base-Backbone interact. energy: 5.629 local terms energy: -210.607079 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -51.451 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: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -249.169970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.169970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.169970 (E_RNA) where: Base-Base interactions energy: -87.958 where: short stacking energy: -77.407 Base-Backbone interact. energy: -0.602 local terms energy: -160.609606 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (S_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: 214 Temperature: 1.300000 Total energy: -239.687220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.687220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.687220 (E_RNA) where: Base-Base interactions energy: -77.734 where: short stacking energy: -73.732 Base-Backbone interact. energy: 0.117 local terms energy: -162.069848 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_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: 214 Temperature: 1.350000 Total energy: -227.023859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.023859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.023859 (E_RNA) where: Base-Base interactions energy: -82.052 where: short stacking energy: -66.137 Base-Backbone interact. energy: -0.444 local terms energy: -144.528534 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: 5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -963.730245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.730245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.730245 (E_RNA) where: Base-Base interactions energy: -668.216 where: short stacking energy: -292.084 Base-Backbone interact. energy: -0.848 local terms energy: -294.666064 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -86.608 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: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -864.371489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.371489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.371489 (E_RNA) where: Base-Base interactions energy: -595.956 where: short stacking energy: -250.732 Base-Backbone interact. energy: -1.095 local terms energy: -267.320754 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -77.392 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: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -827.868962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.868962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.868962 (E_RNA) where: Base-Base interactions energy: -578.087 where: short stacking energy: -244.933 Base-Backbone interact. energy: -0.102 local terms energy: -249.680729 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -68.800 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: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -790.421840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.421840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.421840 (E_RNA) where: Base-Base interactions energy: -521.095 where: short stacking energy: -225.881 Base-Backbone interact. energy: -0.775 local terms energy: -268.551743 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -72.197 Dist. restrs. and SS energy: 0.000 (S_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: 215 Temperature: 1.100000 Total energy: -738.775567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.775567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.775567 (E_RNA) where: Base-Base interactions energy: -488.019 where: short stacking energy: -228.929 Base-Backbone interact. energy: -0.933 local terms energy: -249.823195 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -70.746 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: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -602.593307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.593307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.593307 (E_RNA) where: Base-Base interactions energy: -383.159 where: short stacking energy: -158.100 Base-Backbone interact. energy: -1.665 local terms energy: -217.769165 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -48.015 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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -566.560280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.560280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.560280 (E_RNA) where: Base-Base interactions energy: -372.805 where: short stacking energy: -179.390 Base-Backbone interact. energy: -1.022 local terms energy: -192.733243 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -41.845 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: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -255.485644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.485644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.485644 (E_RNA) where: Base-Base interactions energy: -92.569 where: short stacking energy: -79.909 Base-Backbone interact. energy: -1.873 local terms energy: -161.044015 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: 2.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -248.415947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.415947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.415947 (E_RNA) where: Base-Base interactions energy: -97.915 where: short stacking energy: -81.150 Base-Backbone interact. energy: -1.242 local terms energy: -149.259141 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -9.329 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: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -211.019308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.019308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.019308 (E_RNA) where: Base-Base interactions energy: -75.762 where: short stacking energy: -65.463 Base-Backbone interact. energy: -1.795 local terms energy: -133.462738 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -0.744 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -961.844623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.844623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.844623 (E_RNA) where: Base-Base interactions energy: -667.561 where: short stacking energy: -283.639 Base-Backbone interact. energy: -0.406 local terms energy: -293.877747 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -66.399 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -82.867 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -849.477218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.477218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.477218 (E_RNA) where: Base-Base interactions energy: -575.581 where: short stacking energy: -246.477 Base-Backbone interact. energy: 2.983 local terms energy: -276.879849 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -73.719 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: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -835.192034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.192034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.192034 (E_RNA) where: Base-Base interactions energy: -565.642 where: short stacking energy: -243.704 Base-Backbone interact. energy: -1.212 local terms energy: -268.338186 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -76.513 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: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -803.569674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.569674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.569674 (E_RNA) where: Base-Base interactions energy: -540.555 where: short stacking energy: -264.377 Base-Backbone interact. energy: -1.244 local terms energy: -261.770833 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -75.248 Dist. restrs. and SS energy: 0.000 (S_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: 216 Temperature: 1.100000 Total energy: -730.835833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.835833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.835833 (E_RNA) where: Base-Base interactions energy: -489.655 where: short stacking energy: -212.386 Base-Backbone interact. energy: -0.273 local terms energy: -240.907352 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: 0.000 (S_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: 216 Temperature: 1.150000 Total energy: -689.732289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.732289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.732289 (E_RNA) where: Base-Base interactions energy: -466.889 where: short stacking energy: -192.312 Base-Backbone interact. energy: -1.092 local terms energy: -221.750823 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -53.911 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: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -567.357191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.357191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357191 (E_RNA) where: Base-Base interactions energy: -352.806 where: short stacking energy: -160.071 Base-Backbone interact. energy: 0.932 local terms energy: -215.483311 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -43.853 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: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -274.530798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.530798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.530798 (E_RNA) where: Base-Base interactions energy: -131.068 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.987 local terms energy: -142.475721 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -0.595 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: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -286.322276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.322276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.322276 (E_RNA) where: Base-Base interactions energy: -134.333 where: short stacking energy: -94.257 Base-Backbone interact. energy: 0.243 local terms energy: -152.232679 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -7.322 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -224.520951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.520951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.520951 (E_RNA) where: Base-Base interactions energy: -68.235 where: short stacking energy: -63.117 Base-Backbone interact. energy: 0.696 local terms energy: -156.982164 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: 3.579 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: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -964.191868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.191868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.191868 (E_RNA) where: Base-Base interactions energy: -658.176 where: short stacking energy: -292.499 Base-Backbone interact. energy: -0.495 local terms energy: -305.520909 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -46.122 tors. eta vs tors. theta energy: -86.624 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: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -852.318560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.318560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.318560 (E_RNA) where: Base-Base interactions energy: -584.494 where: short stacking energy: -241.422 Base-Backbone interact. energy: -0.537 local terms energy: -267.287472 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -72.310 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: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -832.855443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.855443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.855443 (E_RNA) where: Base-Base interactions energy: -565.613 where: short stacking energy: -235.406 Base-Backbone interact. energy: -0.917 local terms energy: -266.326018 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -79.904 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: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -781.868877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.868877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.868877 (E_RNA) where: Base-Base interactions energy: -531.718 where: short stacking energy: -254.170 Base-Backbone interact. energy: -1.091 local terms energy: -249.059230 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -74.391 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: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -696.559993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.559993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.559993 (E_RNA) where: Base-Base interactions energy: -453.832 where: short stacking energy: -194.530 Base-Backbone interact. energy: -0.829 local terms energy: -241.899517 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -62.263 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: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -681.019732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.019732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.019732 (E_RNA) where: Base-Base interactions energy: -453.848 where: short stacking energy: -198.449 Base-Backbone interact. energy: -1.052 local terms energy: -226.119042 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -58.046 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: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -607.947574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.947574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.947574 (E_RNA) where: Base-Base interactions energy: -397.154 where: short stacking energy: -187.373 Base-Backbone interact. energy: -0.161 local terms energy: -210.633041 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -54.115 Dist. restrs. and SS energy: 0.000 (S_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: 217 Temperature: 1.250000 Total energy: -291.612404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.612404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.612404 (E_RNA) where: Base-Base interactions energy: -124.189 where: short stacking energy: -83.500 Base-Backbone interact. energy: -1.923 local terms energy: -165.500534 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -240.005421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.005421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.005421 (E_RNA) where: Base-Base interactions energy: -89.066 where: short stacking energy: -77.462 Base-Backbone interact. energy: 1.174 local terms energy: -152.114080 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_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: 217 Temperature: 1.350000 Total energy: -226.451899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.451899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.451899 (E_RNA) where: Base-Base interactions energy: -79.161 where: short stacking energy: -70.546 Base-Backbone interact. energy: -0.693 local terms energy: -146.598078 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: 6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -961.631583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.631583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.631583 (E_RNA) where: Base-Base interactions energy: -665.463 where: short stacking energy: -279.692 Base-Backbone interact. energy: -1.824 local terms energy: -294.345044 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -85.244 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: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -852.966136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.966136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.966136 (E_RNA) where: Base-Base interactions energy: -584.765 where: short stacking energy: -250.857 Base-Backbone interact. energy: -0.272 local terms energy: -267.928807 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -75.433 Dist. restrs. and SS energy: 0.000 (S_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: 218 Temperature: 1.000000 Total energy: -841.120885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.120885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.120885 (E_RNA) where: Base-Base interactions energy: -558.058 where: short stacking energy: -238.069 Base-Backbone interact. energy: -0.103 local terms energy: -282.960524 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -58.238 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -74.967 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -779.667116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.667116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.667116 (E_RNA) where: Base-Base interactions energy: -520.618 where: short stacking energy: -243.456 Base-Backbone interact. energy: -0.880 local terms energy: -258.169572 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -73.140 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: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -743.564193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.564193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.564193 (E_RNA) where: Base-Base interactions energy: -506.004 where: short stacking energy: -214.542 Base-Backbone interact. energy: -0.325 local terms energy: -237.235698 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -57.270 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: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -676.072824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.072824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.072824 (E_RNA) where: Base-Base interactions energy: -443.920 where: short stacking energy: -205.772 Base-Backbone interact. energy: -1.304 local terms energy: -230.849394 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -60.441 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -572.826294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.826294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826294 (E_RNA) where: Base-Base interactions energy: -346.191 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.711 local terms energy: -225.923489 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -56.000 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -42.928 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: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -244.203442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.203442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.203442 (E_RNA) where: Base-Base interactions energy: -91.015 where: short stacking energy: -79.796 Base-Backbone interact. energy: -0.722 local terms energy: -152.466668 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -7.807 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: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -234.690490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.690490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.690490 (E_RNA) where: Base-Base interactions energy: -82.963 where: short stacking energy: -71.827 Base-Backbone interact. energy: -0.445 local terms energy: -151.282459 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -240.625971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.625971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.625971 (E_RNA) where: Base-Base interactions energy: -100.791 where: short stacking energy: -71.592 Base-Backbone interact. energy: -1.270 local terms energy: -138.564927 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: 7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -962.557227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.557227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.557227 (E_RNA) where: Base-Base interactions energy: -661.417 where: short stacking energy: -289.911 Base-Backbone interact. energy: -0.730 local terms energy: -300.409676 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -66.663 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -88.268 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: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -849.250762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.250762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.250762 (E_RNA) where: Base-Base interactions energy: -593.953 where: short stacking energy: -257.739 Base-Backbone interact. energy: 2.311 local terms energy: -257.608627 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -75.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -857.019196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.019196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.019196 (E_RNA) where: Base-Base interactions energy: -583.443 where: short stacking energy: -241.325 Base-Backbone interact. energy: -0.785 local terms energy: -272.790950 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -76.142 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -783.720555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.720555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.720555 (E_RNA) where: Base-Base interactions energy: -520.276 where: short stacking energy: -243.972 Base-Backbone interact. energy: 0.626 local terms energy: -264.070683 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -79.140 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: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -757.024675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.024675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.024675 (E_RNA) where: Base-Base interactions energy: -508.200 where: short stacking energy: -229.064 Base-Backbone interact. energy: -1.643 local terms energy: -247.181663 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -64.404 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: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -671.754857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.754857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.754857 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -201.904 Base-Backbone interact. energy: 0.090 local terms energy: -238.326726 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -59.896 Dist. restrs. and SS energy: 0.000 (S_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: -600.430552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.430552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.430552 (E_RNA) where: Base-Base interactions energy: -373.890 where: short stacking energy: -182.939 Base-Backbone interact. energy: -0.548 local terms energy: -225.992413 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -56.751 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: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -268.113788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.113788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.113788 (E_RNA) where: Base-Base interactions energy: -131.497 where: short stacking energy: -94.619 Base-Backbone interact. energy: -0.998 local terms energy: -135.619228 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -4.279 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -248.572351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.572351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.572351 (E_RNA) where: Base-Base interactions energy: -106.777 where: short stacking energy: -68.761 Base-Backbone interact. energy: 0.098 local terms energy: -141.893487 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: 6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -208.392304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.392304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.392304 (E_RNA) where: Base-Base interactions energy: -82.190 where: short stacking energy: -66.577 Base-Backbone interact. energy: 0.299 local terms energy: -126.500752 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: 12.402 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: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -949.137334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.137334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.137334 (E_RNA) where: Base-Base interactions energy: -645.722 where: short stacking energy: -284.234 Base-Backbone interact. energy: -0.552 local terms energy: -302.863226 where: bonds (distance) C4'-P energy: -59.791 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -86.878 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: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -862.818481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.818481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.818481 (E_RNA) where: Base-Base interactions energy: -593.817 where: short stacking energy: -255.994 Base-Backbone interact. energy: 2.155 local terms energy: -271.156519 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -79.282 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -850.282659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.282659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.282659 (E_RNA) where: Base-Base interactions energy: -590.797 where: short stacking energy: -237.746 Base-Backbone interact. energy: -0.691 local terms energy: -258.794946 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -72.565 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -771.918455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.918455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.918455 (E_RNA) where: Base-Base interactions energy: -520.817 where: short stacking energy: -239.928 Base-Backbone interact. energy: 0.327 local terms energy: -251.428908 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -59.387 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -761.873016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.873016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.873016 (E_RNA) where: Base-Base interactions energy: -497.778 where: short stacking energy: -226.974 Base-Backbone interact. energy: -1.024 local terms energy: -263.070934 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -72.184 Dist. restrs. and SS energy: 0.000 (S_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: 220 Temperature: 1.150000 Total energy: -640.579685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.579685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.579685 (E_RNA) where: Base-Base interactions energy: -419.922 where: short stacking energy: -199.000 Base-Backbone interact. energy: -0.616 local terms energy: -220.041946 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -54.557 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -570.527357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.527357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.527357 (E_RNA) where: Base-Base interactions energy: -363.944 where: short stacking energy: -186.563 Base-Backbone interact. energy: 0.663 local terms energy: -207.246270 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -51.380 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: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -265.282779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.282779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.282779 (E_RNA) where: Base-Base interactions energy: -100.417 where: short stacking energy: -83.084 Base-Backbone interact. energy: -0.196 local terms energy: -164.670170 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -59.377 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -246.758405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.758405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.758405 (E_RNA) where: Base-Base interactions energy: -107.950 where: short stacking energy: -75.214 Base-Backbone interact. energy: 0.267 local terms energy: -139.075453 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: 8.152 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -221.799098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.799098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.799098 (E_RNA) where: Base-Base interactions energy: -81.273 where: short stacking energy: -60.243 Base-Backbone interact. energy: -0.882 local terms energy: -139.643951 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: 3.869 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -957.768380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.768380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.768380 (E_RNA) where: Base-Base interactions energy: -668.285 where: short stacking energy: -293.614 Base-Backbone interact. energy: -0.673 local terms energy: -288.810558 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -64.197 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -85.662 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: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -856.260627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.260627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.260627 (E_RNA) where: Base-Base interactions energy: -583.072 where: short stacking energy: -244.468 Base-Backbone interact. energy: -1.974 local terms energy: -271.215051 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -73.642 Dist. restrs. and SS energy: 0.000 (S_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: 221 Temperature: 1.000000 Total energy: -819.538680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.538680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.538680 (E_RNA) where: Base-Base interactions energy: -571.608 where: short stacking energy: -236.338 Base-Backbone interact. energy: 5.324 local terms energy: -253.254240 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -69.064 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: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -785.218436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.218436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.218436 (E_RNA) where: Base-Base interactions energy: -532.152 where: short stacking energy: -226.962 Base-Backbone interact. energy: -0.357 local terms energy: -252.709609 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: 0.000 (S_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: 221 Temperature: 1.100000 Total energy: -776.593080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.593080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.593080 (E_RNA) where: Base-Base interactions energy: -521.038 where: short stacking energy: -234.099 Base-Backbone interact. energy: -1.225 local terms energy: -254.329836 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -68.275 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: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -613.276031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.276031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.276031 (E_RNA) where: Base-Base interactions energy: -392.735 where: short stacking energy: -155.550 Base-Backbone interact. energy: 1.372 local terms energy: -221.912898 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.000 (S_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: 221 Temperature: 1.200000 Total energy: -616.348836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.348836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.348836 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -182.324 Base-Backbone interact. energy: 1.481 local terms energy: -213.176355 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -50.033 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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -251.581831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.581831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.581831 (E_RNA) where: Base-Base interactions energy: -85.360 where: short stacking energy: -60.604 Base-Backbone interact. energy: -2.919 local terms energy: -163.302483 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -9.935 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: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -218.888707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.888707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.888707 (E_RNA) where: Base-Base interactions energy: -75.470 where: short stacking energy: -59.886 Base-Backbone interact. energy: -0.935 local terms energy: -142.483771 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: 14.329 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: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -237.685683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.685683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.685683 (E_RNA) where: Base-Base interactions energy: -76.636 where: short stacking energy: -54.689 Base-Backbone interact. energy: -1.598 local terms energy: -159.451332 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: 0.079 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: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -955.770710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.770710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.770710 (E_RNA) where: Base-Base interactions energy: -667.868 where: short stacking energy: -291.727 Base-Backbone interact. energy: -1.305 local terms energy: -286.597937 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -87.543 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -865.267174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.267174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.267174 (E_RNA) where: Base-Base interactions energy: -597.159 where: short stacking energy: -256.357 Base-Backbone interact. energy: -1.838 local terms energy: -266.270974 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -78.097 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: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -817.511898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.511898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.511898 (E_RNA) where: Base-Base interactions energy: -565.308 where: short stacking energy: -242.032 Base-Backbone interact. energy: 1.377 local terms energy: -253.580318 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -64.960 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -769.869638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.869638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.869638 (E_RNA) where: Base-Base interactions energy: -509.766 where: short stacking energy: -206.952 Base-Backbone interact. energy: -1.113 local terms energy: -258.989878 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -67.092 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: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -746.490106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.490106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.490106 (E_RNA) where: Base-Base interactions energy: -494.406 where: short stacking energy: -208.417 Base-Backbone interact. energy: -3.054 local terms energy: -249.029922 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -68.566 Dist. restrs. and SS energy: 0.000 (S_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: 222 Temperature: 1.150000 Total energy: -611.544218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.544218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.544218 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -186.337 Base-Backbone interact. energy: 0.683 local terms energy: -234.034375 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -57.783 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: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -631.458705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.458705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.458705 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -210.769 Base-Backbone interact. energy: 0.411 local terms energy: -214.867746 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -58.490 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: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -244.779427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.779427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.779427 (E_RNA) where: Base-Base interactions energy: -100.402 where: short stacking energy: -63.350 Base-Backbone interact. energy: 1.802 local terms energy: -146.179111 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: 8.315 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -251.825007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.825007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.825007 (E_RNA) where: Base-Base interactions energy: -109.432 where: short stacking energy: -69.161 Base-Backbone interact. energy: 0.958 local terms energy: -143.351019 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: 1.401 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: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -222.175962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.175962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.175962 (E_RNA) where: Base-Base interactions energy: -78.007 where: short stacking energy: -61.053 Base-Backbone interact. energy: 1.414 local terms energy: -145.583277 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -952.237035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.237035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.237035 (E_RNA) where: Base-Base interactions energy: -657.603 where: short stacking energy: -278.691 Base-Backbone interact. energy: -1.708 local terms energy: -292.925929 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -89.405 Dist. restrs. and SS energy: 0.000 (S_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: -869.955143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.955143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.955143 (E_RNA) where: Base-Base interactions energy: -585.665 where: short stacking energy: -252.545 Base-Backbone interact. energy: -0.684 local terms energy: -283.606124 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -75.817 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: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -813.693813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.693813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.693813 (E_RNA) where: Base-Base interactions energy: -549.663 where: short stacking energy: -242.994 Base-Backbone interact. energy: -0.157 local terms energy: -263.873474 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -71.799 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: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -761.051974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.051974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.051974 (E_RNA) where: Base-Base interactions energy: -522.602 where: short stacking energy: -241.705 Base-Backbone interact. energy: -0.023 local terms energy: -238.427200 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -63.462 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -736.892437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.892437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.892437 (E_RNA) where: Base-Base interactions energy: -505.925 where: short stacking energy: -218.218 Base-Backbone interact. energy: -0.299 local terms energy: -230.668461 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -69.148 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -652.815827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.815827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.815827 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -199.397 Base-Backbone interact. energy: -1.199 local terms energy: -228.298496 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -59.263 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -538.557072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.557072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557072 (E_RNA) where: Base-Base interactions energy: -341.594 where: short stacking energy: -155.773 Base-Backbone interact. energy: 0.151 local terms energy: -197.114696 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -45.423 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: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -260.984609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.984609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.984609 (E_RNA) where: Base-Base interactions energy: -114.690 where: short stacking energy: -74.921 Base-Backbone interact. energy: -1.253 local terms energy: -145.041880 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -4.327 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: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -247.814883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.814883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.814883 (E_RNA) where: Base-Base interactions energy: -107.108 where: short stacking energy: -72.729 Base-Backbone interact. energy: -0.072 local terms energy: -140.635491 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: 10.455 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: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -209.790248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.790248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.790248 (E_RNA) where: Base-Base interactions energy: -65.312 where: short stacking energy: -57.674 Base-Backbone interact. energy: 1.117 local terms energy: -145.595592 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: 11.487 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -951.657874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.657874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.657874 (E_RNA) where: Base-Base interactions energy: -671.488 where: short stacking energy: -284.193 Base-Backbone interact. energy: -0.271 local terms energy: -279.898908 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -87.754 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: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -892.794389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.794389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.794389 (E_RNA) where: Base-Base interactions energy: -632.634 where: short stacking energy: -254.082 Base-Backbone interact. energy: -0.904 local terms energy: -259.256868 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -65.632 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: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -828.595061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.595061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.595061 (E_RNA) where: Base-Base interactions energy: -561.602 where: short stacking energy: -245.338 Base-Backbone interact. energy: 1.549 local terms energy: -268.542534 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -74.398 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: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -779.326526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.326526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.326526 (E_RNA) where: Base-Base interactions energy: -522.416 where: short stacking energy: -232.967 Base-Backbone interact. energy: -2.820 local terms energy: -254.089800 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -62.506 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -66.945 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: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -737.222401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.222401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.222401 (E_RNA) where: Base-Base interactions energy: -493.098 where: short stacking energy: -208.024 Base-Backbone interact. energy: -1.107 local terms energy: -243.016737 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -62.271 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: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -652.681945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.681945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.681945 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -196.520 Base-Backbone interact. energy: 0.661 local terms energy: -239.259342 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -61.382 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: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -459.252288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.252288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.252288 (E_RNA) where: Base-Base interactions energy: -279.377 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.395 local terms energy: -179.480335 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.000 (S_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: 224 Temperature: 1.250000 Total energy: -236.154368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.154368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.154368 (E_RNA) where: Base-Base interactions energy: -70.557 where: short stacking energy: -52.288 Base-Backbone interact. energy: 0.001 local terms energy: -165.598775 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: 2.421 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: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -227.172291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.172291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.172291 (E_RNA) where: Base-Base interactions energy: -84.267 where: short stacking energy: -73.549 Base-Backbone interact. energy: -0.547 local terms energy: -142.358308 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: 7.196 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: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -213.098485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.098485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.098485 (E_RNA) where: Base-Base interactions energy: -82.094 where: short stacking energy: -66.141 Base-Backbone interact. energy: 3.382 local terms energy: -134.386360 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: 2.137 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: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -967.539730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.539730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.539730 (E_RNA) where: Base-Base interactions energy: -654.621 where: short stacking energy: -292.806 Base-Backbone interact. energy: -0.878 local terms energy: -312.040479 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -64.799 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -92.201 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -871.043703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.043703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.043703 (E_RNA) where: Base-Base interactions energy: -606.822 where: short stacking energy: -247.165 Base-Backbone interact. energy: -1.655 local terms energy: -262.566539 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -67.438 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: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -822.020114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.020114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.020114 (E_RNA) where: Base-Base interactions energy: -559.230 where: short stacking energy: -248.133 Base-Backbone interact. energy: 0.658 local terms energy: -263.447607 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -77.630 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: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -771.741606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.741606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.741606 (E_RNA) where: Base-Base interactions energy: -525.043 where: short stacking energy: -227.423 Base-Backbone interact. energy: -0.367 local terms energy: -246.331959 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -65.844 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: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -752.247328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.247328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.247328 (E_RNA) where: Base-Base interactions energy: -524.419 where: short stacking energy: -213.396 Base-Backbone interact. energy: 1.508 local terms energy: -229.336637 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -66.579 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -661.264188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.264188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.264188 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -197.521 Base-Backbone interact. energy: -1.466 local terms energy: -250.759925 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -59.521 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -463.010198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.010198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.010198 (E_RNA) where: Base-Base interactions energy: -273.188 where: short stacking energy: -133.600 Base-Backbone interact. energy: -0.764 local terms energy: -189.058323 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -28.077 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: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -261.463949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.463949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.463949 (E_RNA) where: Base-Base interactions energy: -106.858 where: short stacking energy: -78.463 Base-Backbone interact. energy: 3.685 local terms energy: -158.290699 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_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: 225 Temperature: 1.300000 Total energy: -255.789361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.789361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.789361 (E_RNA) where: Base-Base interactions energy: -97.926 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.055 local terms energy: -157.808206 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -210.960119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.960119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.960119 (E_RNA) where: Base-Base interactions energy: -73.720 where: short stacking energy: -65.259 Base-Backbone interact. energy: 0.570 local terms energy: -137.809634 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: 11.255 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: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -973.939003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.939003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.939003 (E_RNA) where: Base-Base interactions energy: -690.812 where: short stacking energy: -285.843 Base-Backbone interact. energy: -0.856 local terms energy: -282.271074 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -94.054 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: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -851.049659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.049659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.049659 (E_RNA) where: Base-Base interactions energy: -581.117 where: short stacking energy: -238.235 Base-Backbone interact. energy: -1.213 local terms energy: -268.719425 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -70.973 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: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -838.394458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.394458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.394458 (E_RNA) where: Base-Base interactions energy: -571.653 where: short stacking energy: -246.899 Base-Backbone interact. energy: 0.986 local terms energy: -267.727603 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -73.665 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: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -781.049956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.049956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.049956 (E_RNA) where: Base-Base interactions energy: -531.925 where: short stacking energy: -248.200 Base-Backbone interact. energy: 0.799 local terms energy: -249.923885 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -71.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -783.367990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.367990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.367990 (E_RNA) where: Base-Base interactions energy: -527.633 where: short stacking energy: -237.020 Base-Backbone interact. energy: -0.240 local terms energy: -255.495691 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -69.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -675.430131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.430131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.430131 (E_RNA) where: Base-Base interactions energy: -444.245 where: short stacking energy: -208.057 Base-Backbone interact. energy: -0.934 local terms energy: -230.251409 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -48.233 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: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -473.825306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.825306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.825306 (E_RNA) where: Base-Base interactions energy: -275.953 where: short stacking energy: -128.659 Base-Backbone interact. energy: 0.914 local terms energy: -198.785871 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_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: 226 Temperature: 1.250000 Total energy: -250.904692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.904692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.904692 (E_RNA) where: Base-Base interactions energy: -91.389 where: short stacking energy: -83.388 Base-Backbone interact. energy: -0.119 local terms energy: -159.396850 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -3.155 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: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -231.447124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.447124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.447124 (E_RNA) where: Base-Base interactions energy: -85.380 where: short stacking energy: -75.246 Base-Backbone interact. energy: -1.243 local terms energy: -144.824786 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -4.930 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -232.760149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.760149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.760149 (E_RNA) where: Base-Base interactions energy: -86.885 where: short stacking energy: -74.255 Base-Backbone interact. energy: -0.853 local terms energy: -145.022773 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -1.013 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -969.059187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.059187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.059187 (E_RNA) where: Base-Base interactions energy: -684.646 where: short stacking energy: -281.256 Base-Backbone interact. energy: -1.161 local terms energy: -283.252476 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -90.050 Dist. restrs. and SS energy: 0.000 (S_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: -862.553066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.553066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.553066 (E_RNA) where: Base-Base interactions energy: -591.403 where: short stacking energy: -243.109 Base-Backbone interact. energy: -1.970 local terms energy: -269.179675 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -73.860 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: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -839.105517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.105517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.105517 (E_RNA) where: Base-Base interactions energy: -573.225 where: short stacking energy: -250.547 Base-Backbone interact. energy: -0.024 local terms energy: -265.856577 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -774.513569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.513569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.513569 (E_RNA) where: Base-Base interactions energy: -513.444 where: short stacking energy: -233.150 Base-Backbone interact. energy: -0.656 local terms energy: -260.413588 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -64.415 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: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -739.202020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.202020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.202020 (E_RNA) where: Base-Base interactions energy: -502.759 where: short stacking energy: -220.136 Base-Backbone interact. energy: -0.716 local terms energy: -235.727022 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -61.369 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: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -692.678474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.678474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.678474 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -211.084 Base-Backbone interact. energy: -0.516 local terms energy: -247.905302 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -67.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -466.527896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.527896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.527896 (E_RNA) where: Base-Base interactions energy: -263.362 where: short stacking energy: -123.988 Base-Backbone interact. energy: -0.674 local terms energy: -202.492313 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -20.444 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -267.142092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.142092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.142092 (E_RNA) where: Base-Base interactions energy: -93.643 where: short stacking energy: -86.740 Base-Backbone interact. energy: -0.034 local terms energy: -173.465352 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -12.060 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -236.941451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.941451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.941451 (E_RNA) where: Base-Base interactions energy: -73.575 where: short stacking energy: -69.112 Base-Backbone interact. energy: -0.094 local terms energy: -163.272376 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: 8.007 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -249.264146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.264146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.264146 (E_RNA) where: Base-Base interactions energy: -99.585 where: short stacking energy: -62.559 Base-Backbone interact. energy: -0.820 local terms energy: -148.858506 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: 0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -975.372630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.372630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.372630 (E_RNA) where: Base-Base interactions energy: -673.959 where: short stacking energy: -283.675 Base-Backbone interact. energy: -0.717 local terms energy: -300.696378 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -90.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -862.114000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.114000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.114000 (E_RNA) where: Base-Base interactions energy: -588.290 where: short stacking energy: -256.255 Base-Backbone interact. energy: -0.027 local terms energy: -273.796330 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -58.040 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -78.640 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: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -846.816457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.816457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.816457 (E_RNA) where: Base-Base interactions energy: -582.396 where: short stacking energy: -253.883 Base-Backbone interact. energy: 0.969 local terms energy: -265.388735 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -70.987 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: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -792.425007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.425007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.425007 (E_RNA) where: Base-Base interactions energy: -527.848 where: short stacking energy: -214.725 Base-Backbone interact. energy: -0.793 local terms energy: -263.783786 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -732.580212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.580212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.580212 (E_RNA) where: Base-Base interactions energy: -512.683 where: short stacking energy: -224.608 Base-Backbone interact. energy: -0.225 local terms energy: -219.672183 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -69.635 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: 228 Temperature: 1.150000 Total energy: -681.258710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.258710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.258710 (E_RNA) where: Base-Base interactions energy: -432.524 where: short stacking energy: -212.867 Base-Backbone interact. energy: -1.038 local terms energy: -247.696519 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -68.511 Dist. restrs. and SS energy: 0.000 (S_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: 228 Temperature: 1.200000 Total energy: -465.090890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.090890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.090890 (E_RNA) where: Base-Base interactions energy: -276.101 where: short stacking energy: -135.414 Base-Backbone interact. energy: -1.428 local terms energy: -187.561622 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -23.663 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: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -256.131632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.131632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.131632 (E_RNA) where: Base-Base interactions energy: -103.992 where: short stacking energy: -85.070 Base-Backbone interact. energy: 0.482 local terms energy: -152.621551 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: 0.079 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: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -244.033257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.033257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.033257 (E_RNA) where: Base-Base interactions energy: -90.500 where: short stacking energy: -63.105 Base-Backbone interact. energy: -1.142 local terms energy: -152.391977 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: 12.676 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: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -245.708921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.708921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.708921 (E_RNA) where: Base-Base interactions energy: -97.950 where: short stacking energy: -67.147 Base-Backbone interact. energy: -0.600 local terms energy: -147.158474 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: 4.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -983.537319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.537319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.537319 (E_RNA) where: Base-Base interactions energy: -676.004 where: short stacking energy: -290.424 Base-Backbone interact. energy: -0.694 local terms energy: -306.839111 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -65.740 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -87.873 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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -844.530610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.530610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.530610 (E_RNA) where: Base-Base interactions energy: -565.172 where: short stacking energy: -241.229 Base-Backbone interact. energy: -1.471 local terms energy: -277.887540 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -72.818 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: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -822.858516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.858516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.858516 (E_RNA) where: Base-Base interactions energy: -561.092 where: short stacking energy: -243.415 Base-Backbone interact. energy: -0.811 local terms energy: -260.955323 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -70.153 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: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -750.933296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.933296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.933296 (E_RNA) where: Base-Base interactions energy: -511.421 where: short stacking energy: -224.301 Base-Backbone interact. energy: 0.829 local terms energy: -240.342179 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -64.536 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: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -771.326944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.326944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.326944 (E_RNA) where: Base-Base interactions energy: -522.213 where: short stacking energy: -240.537 Base-Backbone interact. energy: -0.243 local terms energy: -248.870053 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -63.696 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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -671.222237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.222237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.222237 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -210.106 Base-Backbone interact. energy: 1.704 local terms energy: -237.689069 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -61.899 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: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -447.830499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.830499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.830499 (E_RNA) where: Base-Base interactions energy: -282.284 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.019 local terms energy: -165.527317 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -18.300 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: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -248.596443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.596443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.596443 (E_RNA) where: Base-Base interactions energy: -100.288 where: short stacking energy: -69.934 Base-Backbone interact. energy: -0.975 local terms energy: -147.332706 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -281.427140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.427140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.427140 (E_RNA) where: Base-Base interactions energy: -122.972 where: short stacking energy: -73.001 Base-Backbone interact. energy: -0.955 local terms energy: -157.500416 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -21.087 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -231.247504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.247504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.247504 (E_RNA) where: Base-Base interactions energy: -99.328 where: short stacking energy: -69.249 Base-Backbone interact. energy: -1.199 local terms energy: -130.720387 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: 6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -980.623173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.623173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.623173 (E_RNA) where: Base-Base interactions energy: -683.469 where: short stacking energy: -287.511 Base-Backbone interact. energy: -0.734 local terms energy: -296.420276 where: bonds (distance) C4'-P energy: -54.134 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -88.458 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -832.688851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.688851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.688851 (E_RNA) where: Base-Base interactions energy: -581.078 where: short stacking energy: -226.701 Base-Backbone interact. energy: -1.133 local terms energy: -250.478449 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -66.242 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: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -832.964117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.964117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.964117 (E_RNA) where: Base-Base interactions energy: -571.974 where: short stacking energy: -241.797 Base-Backbone interact. energy: -1.356 local terms energy: -259.633772 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -62.733 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -59.703 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: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -761.024930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.024930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.024930 (E_RNA) where: Base-Base interactions energy: -510.247 where: short stacking energy: -216.081 Base-Backbone interact. energy: -1.909 local terms energy: -248.869427 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -67.462 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: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -770.525105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.525105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.525105 (E_RNA) where: Base-Base interactions energy: -524.408 where: short stacking energy: -230.447 Base-Backbone interact. energy: 0.970 local terms energy: -247.087020 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -68.471 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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -698.980185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.980185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.980185 (E_RNA) where: Base-Base interactions energy: -453.104 where: short stacking energy: -198.010 Base-Backbone interact. energy: 0.187 local terms energy: -246.062740 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -400.234036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.234036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.234036 (E_RNA) where: Base-Base interactions energy: -221.802 where: short stacking energy: -129.743 Base-Backbone interact. energy: -2.011 local terms energy: -176.421472 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -24.804 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: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -242.529243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.529243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.529243 (E_RNA) where: Base-Base interactions energy: -87.084 where: short stacking energy: -70.125 Base-Backbone interact. energy: 0.807 local terms energy: -156.252722 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: 6.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -274.455129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.455129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.455129 (E_RNA) where: Base-Base interactions energy: -123.849 where: short stacking energy: -86.228 Base-Backbone interact. energy: 0.663 local terms energy: -151.269381 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -18.388 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: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -236.472317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.472317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.472317 (E_RNA) where: Base-Base interactions energy: -100.255 where: short stacking energy: -86.767 Base-Backbone interact. energy: 0.142 local terms energy: -136.359042 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -964.447784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.447784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.447784 (E_RNA) where: Base-Base interactions energy: -671.778 where: short stacking energy: -285.437 Base-Backbone interact. energy: -0.233 local terms energy: -292.436856 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -89.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -842.016347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.016347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.016347 (E_RNA) where: Base-Base interactions energy: -579.388 where: short stacking energy: -237.803 Base-Backbone interact. energy: -2.321 local terms energy: -260.306952 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -68.662 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: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -834.760929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.760929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.760929 (E_RNA) where: Base-Base interactions energy: -578.786 where: short stacking energy: -227.096 Base-Backbone interact. energy: -0.703 local terms energy: -255.272139 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -73.271 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -759.680838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.680838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.680838 (E_RNA) where: Base-Base interactions energy: -498.460 where: short stacking energy: -207.882 Base-Backbone interact. energy: -0.829 local terms energy: -260.391488 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -60.330 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: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -737.561426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.561426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.561426 (E_RNA) where: Base-Base interactions energy: -485.550 where: short stacking energy: -212.864 Base-Backbone interact. energy: 1.077 local terms energy: -253.088277 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -66.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -671.761180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.761180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.761180 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -192.192 Base-Backbone interact. energy: 0.079 local terms energy: -244.219854 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -415.264394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.264394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.264394 (E_RNA) where: Base-Base interactions energy: -230.623 where: short stacking energy: -118.482 Base-Backbone interact. energy: -1.406 local terms energy: -183.235284 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -31.130 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: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -254.613485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.613485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.613485 (E_RNA) where: Base-Base interactions energy: -102.676 where: short stacking energy: -88.685 Base-Backbone interact. energy: 0.090 local terms energy: -152.027814 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (S_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: 231 Temperature: 1.300000 Total energy: -268.577892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.577892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.577892 (E_RNA) where: Base-Base interactions energy: -114.232 where: short stacking energy: -83.878 Base-Backbone interact. energy: 2.257 local terms energy: -156.603333 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: 0.909 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -213.009624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.009624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.009624 (E_RNA) where: Base-Base interactions energy: -60.018 where: short stacking energy: -57.466 Base-Backbone interact. energy: 2.420 local terms energy: -155.411902 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -0.696 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: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -971.172409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.172409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.172409 (E_RNA) where: Base-Base interactions energy: -678.257 where: short stacking energy: -290.898 Base-Backbone interact. energy: -0.350 local terms energy: -292.564992 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -91.997 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: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -841.659823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.659823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.659823 (E_RNA) where: Base-Base interactions energy: -579.562 where: short stacking energy: -231.523 Base-Backbone interact. energy: -1.710 local terms energy: -260.387513 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -65.653 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -807.003107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.003107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.003107 (E_RNA) where: Base-Base interactions energy: -544.887 where: short stacking energy: -224.444 Base-Backbone interact. energy: -1.073 local terms energy: -261.043620 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -67.774 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: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -819.311570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.311570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.311570 (E_RNA) where: Base-Base interactions energy: -551.546 where: short stacking energy: -244.361 Base-Backbone interact. energy: -0.361 local terms energy: -267.404700 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -68.960 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: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -782.607477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.607477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.607477 (E_RNA) where: Base-Base interactions energy: -521.040 where: short stacking energy: -237.911 Base-Backbone interact. energy: -0.691 local terms energy: -260.876495 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -68.877 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: 232 Temperature: 1.150000 Total energy: -681.706256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.706256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.706256 (E_RNA) where: Base-Base interactions energy: -439.720 where: short stacking energy: -190.342 Base-Backbone interact. energy: -0.362 local terms energy: -241.624488 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -58.703 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: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -387.450385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.450385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.450385 (E_RNA) where: Base-Base interactions energy: -207.685 where: short stacking energy: -119.454 Base-Backbone interact. energy: -1.087 local terms energy: -178.678599 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -7.817 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: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -276.184386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.184386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.184386 (E_RNA) where: Base-Base interactions energy: -100.966 where: short stacking energy: -93.893 Base-Backbone interact. energy: -0.563 local terms energy: -174.655771 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -10.245 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: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -232.463525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.463525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.463525 (E_RNA) where: Base-Base interactions energy: -78.333 where: short stacking energy: -70.853 Base-Backbone interact. energy: -0.719 local terms energy: -153.411181 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (S_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: 232 Temperature: 1.350000 Total energy: -205.264945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.264945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.264945 (E_RNA) where: Base-Base interactions energy: -83.145 where: short stacking energy: -71.621 Base-Backbone interact. energy: 5.376 local terms energy: -127.495560 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: 2.377 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -973.513491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.513491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.513491 (E_RNA) where: Base-Base interactions energy: -677.872 where: short stacking energy: -287.712 Base-Backbone interact. energy: -0.567 local terms energy: -295.075009 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -92.026 Dist. restrs. and SS energy: 0.000 (S_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: 233 Temperature: 0.950000 Total energy: -859.128074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.128074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.128074 (E_RNA) where: Base-Base interactions energy: -608.873 where: short stacking energy: -236.870 Base-Backbone interact. energy: -0.764 local terms energy: -249.490777 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -825.222354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.222354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.222354 (E_RNA) where: Base-Base interactions energy: -558.942 where: short stacking energy: -230.159 Base-Backbone interact. energy: -1.337 local terms energy: -264.942987 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -67.627 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -826.806919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.806919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.806919 (E_RNA) where: Base-Base interactions energy: -573.953 where: short stacking energy: -241.027 Base-Backbone interact. energy: -0.933 local terms energy: -251.921240 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -75.819 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -802.146853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.146853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.146853 (E_RNA) where: Base-Base interactions energy: -553.825 where: short stacking energy: -230.997 Base-Backbone interact. energy: -3.207 local terms energy: -245.115176 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -676.199324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.199324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.199324 (E_RNA) where: Base-Base interactions energy: -437.320 where: short stacking energy: -204.165 Base-Backbone interact. energy: -0.366 local terms energy: -238.513365 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -63.967 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -412.373085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.373085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.373085 (E_RNA) where: Base-Base interactions energy: -238.879 where: short stacking energy: -112.746 Base-Backbone interact. energy: 0.461 local terms energy: -173.954960 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -36.866 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: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -269.047334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.047334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.047334 (E_RNA) where: Base-Base interactions energy: -99.846 where: short stacking energy: -57.236 Base-Backbone interact. energy: 1.840 local terms energy: -171.041192 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -3.944 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: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -233.985544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.985544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.985544 (E_RNA) where: Base-Base interactions energy: -89.477 where: short stacking energy: -85.535 Base-Backbone interact. energy: -1.304 local terms energy: -143.204833 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -3.964 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: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -245.209761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.209761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.209761 (E_RNA) where: Base-Base interactions energy: -91.234 where: short stacking energy: -61.904 Base-Backbone interact. energy: -1.689 local terms energy: -152.285969 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -983.487902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.487902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.487902 (E_RNA) where: Base-Base interactions energy: -675.209 where: short stacking energy: -294.351 Base-Backbone interact. energy: -0.403 local terms energy: -307.875799 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -95.489 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: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -867.240692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.240692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.240692 (E_RNA) where: Base-Base interactions energy: -600.148 where: short stacking energy: -249.507 Base-Backbone interact. energy: -1.604 local terms energy: -265.489256 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -73.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -853.285710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.285710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.285710 (E_RNA) where: Base-Base interactions energy: -587.361 where: short stacking energy: -259.065 Base-Backbone interact. energy: 0.362 local terms energy: -266.286424 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -75.681 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: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -795.434977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.434977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.434977 (E_RNA) where: Base-Base interactions energy: -548.279 where: short stacking energy: -234.985 Base-Backbone interact. energy: 1.880 local terms energy: -249.036009 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -66.958 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: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -782.177854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.177854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.177854 (E_RNA) where: Base-Base interactions energy: -518.542 where: short stacking energy: -220.625 Base-Backbone interact. energy: -0.139 local terms energy: -263.497794 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -60.316 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: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -679.859603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.859603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.859603 (E_RNA) where: Base-Base interactions energy: -451.905 where: short stacking energy: -196.283 Base-Backbone interact. energy: -0.635 local terms energy: -227.319727 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -61.774 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -408.669536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.669536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.669536 (E_RNA) where: Base-Base interactions energy: -219.832 where: short stacking energy: -108.559 Base-Backbone interact. energy: -1.111 local terms energy: -187.725630 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -265.585335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.585335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.585335 (E_RNA) where: Base-Base interactions energy: -102.137 where: short stacking energy: -91.310 Base-Backbone interact. energy: -2.148 local terms energy: -161.299484 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_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: 234 Temperature: 1.300000 Total energy: -234.624577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.624577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.624577 (E_RNA) where: Base-Base interactions energy: -85.882 where: short stacking energy: -73.264 Base-Backbone interact. energy: 0.092 local terms energy: -148.835069 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -3.285 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: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -226.405725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.405725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.405725 (E_RNA) where: Base-Base interactions energy: -90.204 where: short stacking energy: -72.696 Base-Backbone interact. energy: 0.473 local terms energy: -136.675001 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: 15.189 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: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -983.269845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.269845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.269845 (E_RNA) where: Base-Base interactions energy: -683.923 where: short stacking energy: -296.756 Base-Backbone interact. energy: -0.336 local terms energy: -299.010700 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -95.197 Dist. restrs. and SS energy: 0.000 (S_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: 235 Temperature: 0.950000 Total energy: -865.209694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.209694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.209694 (E_RNA) where: Base-Base interactions energy: -605.401 where: short stacking energy: -245.993 Base-Backbone interact. energy: -0.676 local terms energy: -259.133301 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -833.005395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.005395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.005395 (E_RNA) where: Base-Base interactions energy: -568.687 where: short stacking energy: -253.285 Base-Backbone interact. energy: -1.075 local terms energy: -263.242815 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -78.738 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: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -795.087650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.087650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.087650 (E_RNA) where: Base-Base interactions energy: -537.260 where: short stacking energy: -232.515 Base-Backbone interact. energy: -0.059 local terms energy: -257.768351 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -62.879 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -73.699 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: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -783.943742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.943742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.943742 (E_RNA) where: Base-Base interactions energy: -537.986 where: short stacking energy: -250.080 Base-Backbone interact. energy: -0.117 local terms energy: -245.840813 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -70.003 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: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -683.890501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.890501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.890501 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -197.609 Base-Backbone interact. energy: -1.396 local terms energy: -253.875149 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -63.251 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: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -397.655073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.655073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.655073 (E_RNA) where: Base-Base interactions energy: -219.283 where: short stacking energy: -117.372 Base-Backbone interact. energy: -1.292 local terms energy: -177.080246 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -257.698646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.698646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.698646 (E_RNA) where: Base-Base interactions energy: -84.770 where: short stacking energy: -72.444 Base-Backbone interact. energy: -1.561 local terms energy: -171.367839 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -0.763 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: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -276.860400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.860400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.860400 (E_RNA) where: Base-Base interactions energy: -120.734 where: short stacking energy: -79.389 Base-Backbone interact. energy: -0.300 local terms energy: -155.826894 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -11.440 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: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -227.114679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.114679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.114679 (E_RNA) where: Base-Base interactions energy: -97.270 where: short stacking energy: -51.953 Base-Backbone interact. energy: 0.605 local terms energy: -130.448713 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -25.352 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -974.966143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.966143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.966143 (E_RNA) where: Base-Base interactions energy: -685.423 where: short stacking energy: -295.152 Base-Backbone interact. energy: -0.403 local terms energy: -289.139913 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -88.369 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: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -864.296991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.296991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.296991 (E_RNA) where: Base-Base interactions energy: -595.116 where: short stacking energy: -247.080 Base-Backbone interact. energy: -0.479 local terms energy: -268.701648 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -72.069 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: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -869.954598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.954598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.954598 (E_RNA) where: Base-Base interactions energy: -603.117 where: short stacking energy: -270.471 Base-Backbone interact. energy: -0.777 local terms energy: -266.061130 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -74.032 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: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -797.094802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.094802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.094802 (E_RNA) where: Base-Base interactions energy: -544.456 where: short stacking energy: -234.925 Base-Backbone interact. energy: -0.835 local terms energy: -251.803271 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -74.518 Dist. restrs. and SS energy: 0.000 (S_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: 236 Temperature: 1.100000 Total energy: -796.336138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.336138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.336138 (E_RNA) where: Base-Base interactions energy: -533.335 where: short stacking energy: -224.180 Base-Backbone interact. energy: -1.248 local terms energy: -261.753179 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -67.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -668.764017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.764017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.764017 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -190.063 Base-Backbone interact. energy: -1.868 local terms energy: -237.147177 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -57.247 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: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -283.174167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.174167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.174167 (E_RNA) where: Base-Base interactions energy: -115.896 where: short stacking energy: -79.058 Base-Backbone interact. energy: -0.205 local terms energy: -167.072622 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -9.080 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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -278.445380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.445380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.445380 (E_RNA) where: Base-Base interactions energy: -120.919 where: short stacking energy: -97.633 Base-Backbone interact. energy: 0.945 local terms energy: -158.471608 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_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: 236 Temperature: 1.300000 Total energy: -236.739866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.739866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.739866 (E_RNA) where: Base-Base interactions energy: -84.737 where: short stacking energy: -65.456 Base-Backbone interact. energy: 0.137 local terms energy: -152.139598 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: 4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -231.385366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.385366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.385366 (E_RNA) where: Base-Base interactions energy: -107.418 where: short stacking energy: -70.275 Base-Backbone interact. energy: -1.137 local terms energy: -122.830359 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -975.850790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.850790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.850790 (E_RNA) where: Base-Base interactions energy: -682.902 where: short stacking energy: -297.594 Base-Backbone interact. energy: 0.223 local terms energy: -293.171273 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -47.587 tors. eta vs tors. theta energy: -93.782 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -859.672685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.672685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.672685 (E_RNA) where: Base-Base interactions energy: -574.397 where: short stacking energy: -267.307 Base-Backbone interact. energy: -1.361 local terms energy: -283.915059 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -81.573 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: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -841.054983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.054983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.054983 (E_RNA) where: Base-Base interactions energy: -576.740 where: short stacking energy: -214.974 Base-Backbone interact. energy: -2.762 local terms energy: -261.553125 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -60.789 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: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -825.470169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.470169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.470169 (E_RNA) where: Base-Base interactions energy: -575.682 where: short stacking energy: -249.389 Base-Backbone interact. energy: 1.864 local terms energy: -251.652360 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -78.681 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: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -799.432788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.432788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.432788 (E_RNA) where: Base-Base interactions energy: -550.714 where: short stacking energy: -250.116 Base-Backbone interact. energy: -1.712 local terms energy: -247.006727 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -70.852 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: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -686.693795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.693795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.693795 (E_RNA) where: Base-Base interactions energy: -453.520 where: short stacking energy: -212.608 Base-Backbone interact. energy: -0.346 local terms energy: -232.828226 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -63.800 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: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -272.481931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.481931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.481931 (E_RNA) where: Base-Base interactions energy: -113.246 where: short stacking energy: -77.796 Base-Backbone interact. energy: -0.321 local terms energy: -158.915148 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: 3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -242.248490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.248490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.248490 (E_RNA) where: Base-Base interactions energy: -85.348 where: short stacking energy: -73.462 Base-Backbone interact. energy: 0.229 local terms energy: -157.129358 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: 2.963 Dist. restrs. and SS energy: 0.000 (S_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: 237 Temperature: 1.300000 Total energy: -257.053109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.053109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.053109 (E_RNA) where: Base-Base interactions energy: -105.621 where: short stacking energy: -71.344 Base-Backbone interact. energy: -1.318 local terms energy: -150.113989 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -214.059205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.059205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.059205 (E_RNA) where: Base-Base interactions energy: -72.194 where: short stacking energy: -46.892 Base-Backbone interact. energy: -0.513 local terms energy: -141.352835 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: 1.892 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: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -976.948205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.948205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.948205 (E_RNA) where: Base-Base interactions energy: -673.413 where: short stacking energy: -289.231 Base-Backbone interact. energy: -0.963 local terms energy: -302.572243 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -93.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -859.539652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.539652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.539652 (E_RNA) where: Base-Base interactions energy: -576.935 where: short stacking energy: -266.715 Base-Backbone interact. energy: -0.246 local terms energy: -282.358006 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -81.106 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: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -843.863491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.863491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.863491 (E_RNA) where: Base-Base interactions energy: -568.317 where: short stacking energy: -254.086 Base-Backbone interact. energy: -0.630 local terms energy: -274.916772 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -81.705 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -821.103620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.103620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.103620 (E_RNA) where: Base-Base interactions energy: -554.200 where: short stacking energy: -222.611 Base-Backbone interact. energy: -0.660 local terms energy: -266.243928 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: 0.000 (S_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: 238 Temperature: 1.100000 Total energy: -799.373739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.373739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.373739 (E_RNA) where: Base-Base interactions energy: -541.275 where: short stacking energy: -231.353 Base-Backbone interact. energy: 0.535 local terms energy: -258.633010 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -75.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -683.508794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.508794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.508794 (E_RNA) where: Base-Base interactions energy: -450.351 where: short stacking energy: -198.308 Base-Backbone interact. energy: -0.864 local terms energy: -232.293329 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -57.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -282.269432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.269432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.269432 (E_RNA) where: Base-Base interactions energy: -122.815 where: short stacking energy: -84.087 Base-Backbone interact. energy: -0.458 local terms energy: -158.996455 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: 1.062 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: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -243.028296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.028296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.028296 (E_RNA) where: Base-Base interactions energy: -89.276 where: short stacking energy: -56.113 Base-Backbone interact. energy: -0.860 local terms energy: -152.892218 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -0.180 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: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -267.879376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.879376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.879376 (E_RNA) where: Base-Base interactions energy: -120.859 where: short stacking energy: -72.303 Base-Backbone interact. energy: -1.301 local terms energy: -145.719236 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: 4.416 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: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -208.509257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.509257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.509257 (E_RNA) where: Base-Base interactions energy: -66.659 where: short stacking energy: -63.278 Base-Backbone interact. energy: 8.174 local terms energy: -150.023488 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -969.848365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.848365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.848365 (E_RNA) where: Base-Base interactions energy: -667.233 where: short stacking energy: -291.510 Base-Backbone interact. energy: -0.902 local terms energy: -301.712758 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -92.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -851.325330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.325330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.325330 (E_RNA) where: Base-Base interactions energy: -576.080 where: short stacking energy: -254.688 Base-Backbone interact. energy: 0.043 local terms energy: -275.288161 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -78.527 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: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -870.091886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.091886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.091886 (E_RNA) where: Base-Base interactions energy: -591.064 where: short stacking energy: -257.037 Base-Backbone interact. energy: -0.969 local terms energy: -278.058608 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -83.737 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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -819.301774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.301774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.301774 (E_RNA) where: Base-Base interactions energy: -560.028 where: short stacking energy: -249.830 Base-Backbone interact. energy: 0.219 local terms energy: -259.492439 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -783.423805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.423805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.423805 (E_RNA) where: Base-Base interactions energy: -538.847 where: short stacking energy: -213.475 Base-Backbone interact. energy: -1.147 local terms energy: -243.429779 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -60.299 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: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -714.102250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.102250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.102250 (E_RNA) where: Base-Base interactions energy: -472.698 where: short stacking energy: -212.570 Base-Backbone interact. energy: -0.343 local terms energy: -241.060718 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -60.021 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -283.445338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.445338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.445338 (E_RNA) where: Base-Base interactions energy: -113.231 where: short stacking energy: -94.181 Base-Backbone interact. energy: -0.454 local terms energy: -169.760445 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -13.416 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -292.207142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.207142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.207142 (E_RNA) where: Base-Base interactions energy: -127.242 where: short stacking energy: -87.126 Base-Backbone interact. energy: -0.726 local terms energy: -164.239088 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -243.100917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.100917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.100917 (E_RNA) where: Base-Base interactions energy: -96.264 where: short stacking energy: -65.067 Base-Backbone interact. energy: 1.260 local terms energy: -148.096769 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: 2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -214.559497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.559497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.559497 (E_RNA) where: Base-Base interactions energy: -86.710 where: short stacking energy: -82.792 Base-Backbone interact. energy: -0.649 local terms energy: -127.200748 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: 9.020 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: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -979.660552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.660552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.660552 (E_RNA) where: Base-Base interactions energy: -680.014 where: short stacking energy: -297.654 Base-Backbone interact. energy: 0.498 local terms energy: -300.144300 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -65.271 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -89.860 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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -858.756255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.756255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.756255 (E_RNA) where: Base-Base interactions energy: -592.977 where: short stacking energy: -244.563 Base-Backbone interact. energy: -0.543 local terms energy: -265.236016 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -73.880 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: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -847.358620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.358620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.358620 (E_RNA) where: Base-Base interactions energy: -575.566 where: short stacking energy: -267.396 Base-Backbone interact. energy: -0.648 local terms energy: -271.144629 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -80.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -800.698829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.698829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.698829 (E_RNA) where: Base-Base interactions energy: -548.523 where: short stacking energy: -228.450 Base-Backbone interact. energy: 0.272 local terms energy: -252.447354 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -63.402 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -804.993322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.993322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.993322 (E_RNA) where: Base-Base interactions energy: -556.053 where: short stacking energy: -239.438 Base-Backbone interact. energy: -0.750 local terms energy: -248.190962 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -745.270547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.270547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.270547 (E_RNA) where: Base-Base interactions energy: -508.995 where: short stacking energy: -202.724 Base-Backbone interact. energy: 0.851 local terms energy: -237.126069 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: 0.000 (S_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: 240 Temperature: 1.200000 Total energy: -340.698381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.698381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.698381 (E_RNA) where: Base-Base interactions energy: -173.931 where: short stacking energy: -92.053 Base-Backbone interact. energy: -0.900 local terms energy: -165.867820 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -3.599 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: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -271.452006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.452006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.452006 (E_RNA) where: Base-Base interactions energy: -88.349 where: short stacking energy: -86.691 Base-Backbone interact. energy: -1.403 local terms energy: -181.699513 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -15.639 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: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -253.671189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.671189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.671189 (E_RNA) where: Base-Base interactions energy: -93.734 where: short stacking energy: -74.713 Base-Backbone interact. energy: -2.320 local terms energy: -157.617272 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -1.868 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -208.929370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.929370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.929370 (E_RNA) where: Base-Base interactions energy: -65.837 where: short stacking energy: -49.343 Base-Backbone interact. energy: 5.103 local terms energy: -148.195420 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: 8.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -975.123804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.123804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.123804 (E_RNA) where: Base-Base interactions energy: -681.853 where: short stacking energy: -295.112 Base-Backbone interact. energy: -0.382 local terms energy: -292.889376 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -92.253 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: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -869.211197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.211197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.211197 (E_RNA) where: Base-Base interactions energy: -585.750 where: short stacking energy: -264.456 Base-Backbone interact. energy: -0.262 local terms energy: -283.199832 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -85.697 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: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -824.922619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.922619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.922619 (E_RNA) where: Base-Base interactions energy: -555.542 where: short stacking energy: -242.938 Base-Backbone interact. energy: -0.728 local terms energy: -268.652633 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -74.785 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: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -795.999171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.999171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.999171 (E_RNA) where: Base-Base interactions energy: -550.144 where: short stacking energy: -214.597 Base-Backbone interact. energy: -2.499 local terms energy: -243.355684 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -65.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -784.454856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.454856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.454856 (E_RNA) where: Base-Base interactions energy: -535.079 where: short stacking energy: -233.050 Base-Backbone interact. energy: -0.275 local terms energy: -249.100986 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -69.354 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -756.933201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.933201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.933201 (E_RNA) where: Base-Base interactions energy: -515.545 where: short stacking energy: -202.358 Base-Backbone interact. energy: -0.862 local terms energy: -240.526611 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -53.499 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -292.743902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.743902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.743902 (E_RNA) where: Base-Base interactions energy: -117.622 where: short stacking energy: -75.224 Base-Backbone interact. energy: -1.076 local terms energy: -174.045659 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: 2.079 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: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -243.589115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.589115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.589115 (E_RNA) where: Base-Base interactions energy: -84.884 where: short stacking energy: -84.426 Base-Backbone interact. energy: -0.456 local terms energy: -158.249183 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -322.124741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.124741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.124741 (E_RNA) where: Base-Base interactions energy: -150.794 where: short stacking energy: -99.355 Base-Backbone interact. energy: -0.406 local terms energy: -170.924059 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -10.306 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -222.444775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.444775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.444775 (E_RNA) where: Base-Base interactions energy: -68.686 where: short stacking energy: -53.900 Base-Backbone interact. energy: 1.165 local terms energy: -154.923798 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: 6.606 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: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -977.542042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.542042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.542042 (E_RNA) where: Base-Base interactions energy: -688.739 where: short stacking energy: -302.215 Base-Backbone interact. energy: -0.487 local terms energy: -288.315546 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -86.826 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: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -860.046991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.046991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.046991 (E_RNA) where: Base-Base interactions energy: -583.888 where: short stacking energy: -250.336 Base-Backbone interact. energy: -1.689 local terms energy: -274.469956 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -75.853 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: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -802.992432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.992432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.992432 (E_RNA) where: Base-Base interactions energy: -536.978 where: short stacking energy: -250.511 Base-Backbone interact. energy: -0.979 local terms energy: -265.035312 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -77.214 Dist. restrs. and SS energy: 0.000 (S_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: 242 Temperature: 1.050000 Total energy: -804.804035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.804035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.804035 (E_RNA) where: Base-Base interactions energy: -546.795 where: short stacking energy: -220.666 Base-Backbone interact. energy: -0.793 local terms energy: -257.215227 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -65.238 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: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -791.459755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.459755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.459755 (E_RNA) where: Base-Base interactions energy: -526.657 where: short stacking energy: -232.810 Base-Backbone interact. energy: -0.724 local terms energy: -264.078961 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -774.591248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.591248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.591248 (E_RNA) where: Base-Base interactions energy: -537.949 where: short stacking energy: -224.767 Base-Backbone interact. energy: 0.296 local terms energy: -236.938107 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -67.817 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: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -275.358008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.358008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.358008 (E_RNA) where: Base-Base interactions energy: -91.622 where: short stacking energy: -68.067 Base-Backbone interact. energy: 1.945 local terms energy: -185.680888 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -6.054 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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -315.048094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.048094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.048094 (E_RNA) where: Base-Base interactions energy: -157.153 where: short stacking energy: -92.293 Base-Backbone interact. energy: -1.083 local terms energy: -156.811627 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -9.046 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: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -293.693857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.693857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.693857 (E_RNA) where: Base-Base interactions energy: -150.618 where: short stacking energy: -84.880 Base-Backbone interact. energy: -0.593 local terms energy: -142.482971 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: 1.703 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: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -220.611820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.611820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.611820 (E_RNA) where: Base-Base interactions energy: -72.472 where: short stacking energy: -55.456 Base-Backbone interact. energy: 8.698 local terms energy: -156.837823 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: 7.074 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: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -974.760502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.760502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.760502 (E_RNA) where: Base-Base interactions energy: -688.271 where: short stacking energy: -292.831 Base-Backbone interact. energy: -0.902 local terms energy: -285.587115 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -63.446 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -84.200 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -867.611678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.611678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.611678 (E_RNA) where: Base-Base interactions energy: -575.768 where: short stacking energy: -252.089 Base-Backbone interact. energy: -0.990 local terms energy: -290.853294 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -84.535 Dist. restrs. and SS energy: 0.000 (S_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: 243 Temperature: 1.000000 Total energy: -825.607229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.607229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.607229 (E_RNA) where: Base-Base interactions energy: -565.399 where: short stacking energy: -234.756 Base-Backbone interact. energy: 0.159 local terms energy: -260.367242 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -68.339 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -815.128860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.128860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.128860 (E_RNA) where: Base-Base interactions energy: -566.773 where: short stacking energy: -223.390 Base-Backbone interact. energy: -0.675 local terms energy: -247.680399 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -65.277 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: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -772.443181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.443181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.443181 (E_RNA) where: Base-Base interactions energy: -523.533 where: short stacking energy: -217.226 Base-Backbone interact. energy: 0.875 local terms energy: -249.785024 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -65.640 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: 243 Temperature: 1.150000 Total energy: -774.386595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.386595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.386595 (E_RNA) where: Base-Base interactions energy: -521.075 where: short stacking energy: -241.767 Base-Backbone interact. energy: -1.974 local terms energy: -251.337648 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -71.112 Dist. restrs. and SS energy: 0.000 (S_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: 243 Temperature: 1.200000 Total energy: -332.598994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.598994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.598994 (E_RNA) where: Base-Base interactions energy: -167.642 where: short stacking energy: -104.795 Base-Backbone interact. energy: 1.104 local terms energy: -166.061594 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -5.744 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -253.772425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.772425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.772425 (E_RNA) where: Base-Base interactions energy: -100.965 where: short stacking energy: -82.293 Base-Backbone interact. energy: 0.600 local terms energy: -153.407846 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: 0.606 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: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -341.140838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.140838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.140838 (E_RNA) where: Base-Base interactions energy: -162.238 where: short stacking energy: -95.888 Base-Backbone interact. energy: -1.174 local terms energy: -177.728807 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -13.967 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -228.587522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.587522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.587522 (E_RNA) where: Base-Base interactions energy: -73.016 where: short stacking energy: -66.271 Base-Backbone interact. energy: 6.399 local terms energy: -161.970331 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: 4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -980.276942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.276942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.276942 (E_RNA) where: Base-Base interactions energy: -677.597 where: short stacking energy: -295.386 Base-Backbone interact. energy: -0.495 local terms energy: -302.184754 where: bonds (distance) C4'-P energy: -60.189 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -66.064 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -89.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -870.760150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.760150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.760150 (E_RNA) where: Base-Base interactions energy: -585.289 where: short stacking energy: -264.797 Base-Backbone interact. energy: -1.413 local terms energy: -284.058080 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -83.127 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -837.997634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.997634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.997634 (E_RNA) where: Base-Base interactions energy: -577.188 where: short stacking energy: -226.475 Base-Backbone interact. energy: -0.237 local terms energy: -260.572656 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -67.814 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: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -815.098479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.098479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.098479 (E_RNA) where: Base-Base interactions energy: -558.871 where: short stacking energy: -253.538 Base-Backbone interact. energy: -1.049 local terms energy: -255.178551 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -77.915 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: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -787.698290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.698290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.698290 (E_RNA) where: Base-Base interactions energy: -537.820 where: short stacking energy: -227.281 Base-Backbone interact. energy: -0.436 local terms energy: -249.442929 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -65.559 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: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -752.883753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.883753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.883753 (E_RNA) where: Base-Base interactions energy: -505.662 where: short stacking energy: -222.440 Base-Backbone interact. energy: -1.253 local terms energy: -245.968528 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -60.413 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: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -330.475726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.475726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.475726 (E_RNA) where: Base-Base interactions energy: -160.407 where: short stacking energy: -94.623 Base-Backbone interact. energy: -2.071 local terms energy: -167.997404 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -9.908 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: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -256.958923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.958923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.958923 (E_RNA) where: Base-Base interactions energy: -90.224 where: short stacking energy: -61.219 Base-Backbone interact. energy: 0.488 local terms energy: -167.222043 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: 7.058 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: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -242.150563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.150563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.150563 (E_RNA) where: Base-Base interactions energy: -98.008 where: short stacking energy: -77.535 Base-Backbone interact. energy: 1.261 local terms energy: -145.403759 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: 8.090 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: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -200.760466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.760466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.760466 (E_RNA) where: Base-Base interactions energy: -59.388 where: short stacking energy: -47.922 Base-Backbone interact. energy: -0.870 local terms energy: -140.503151 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: 12.329 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: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -982.413542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.413542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.413542 (E_RNA) where: Base-Base interactions energy: -691.199 where: short stacking energy: -297.945 Base-Backbone interact. energy: -0.313 local terms energy: -290.901606 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -95.125 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: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -855.592678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.592678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.592678 (E_RNA) where: Base-Base interactions energy: -587.839 where: short stacking energy: -244.564 Base-Backbone interact. energy: -2.255 local terms energy: -265.498232 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -71.288 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -847.323359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.323359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.323359 (E_RNA) where: Base-Base interactions energy: -577.402 where: short stacking energy: -250.381 Base-Backbone interact. energy: 0.221 local terms energy: -270.141763 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -78.040 Dist. restrs. and SS energy: 0.000 (S_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: 245 Temperature: 1.050000 Total energy: -816.760799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.760799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.760799 (E_RNA) where: Base-Base interactions energy: -570.354 where: short stacking energy: -232.201 Base-Backbone interact. energy: 3.882 local terms energy: -250.288941 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -76.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -763.109485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.109485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.109485 (E_RNA) where: Base-Base interactions energy: -513.768 where: short stacking energy: -232.196 Base-Backbone interact. energy: -1.026 local terms energy: -248.315474 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -69.197 Dist. restrs. and SS energy: 0.000 (S_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: 245 Temperature: 1.150000 Total energy: -739.120495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.120495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.120495 (E_RNA) where: Base-Base interactions energy: -484.838 where: short stacking energy: -225.493 Base-Backbone interact. energy: 0.520 local terms energy: -254.803152 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -71.734 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: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -361.815341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.815341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.815341 (E_RNA) where: Base-Base interactions energy: -198.829 where: short stacking energy: -124.334 Base-Backbone interact. energy: 0.434 local terms energy: -163.419979 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -294.001424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.001424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.001424 (E_RNA) where: Base-Base interactions energy: -134.662 where: short stacking energy: -90.470 Base-Backbone interact. energy: -0.757 local terms energy: -158.582145 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -20.466 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: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -236.678304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.678304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.678304 (E_RNA) where: Base-Base interactions energy: -101.663 where: short stacking energy: -100.155 Base-Backbone interact. energy: 0.682 local terms energy: -135.697541 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -243.950821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.950821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.950821 (E_RNA) where: Base-Base interactions energy: -77.768 where: short stacking energy: -62.773 Base-Backbone interact. energy: 1.469 local terms energy: -167.652289 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: 2.544 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: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -971.783488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.783488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.783488 (E_RNA) where: Base-Base interactions energy: -688.186 where: short stacking energy: -283.266 Base-Backbone interact. energy: -0.725 local terms energy: -282.872154 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -93.274 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: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -866.663816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.663816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.663816 (E_RNA) where: Base-Base interactions energy: -588.004 where: short stacking energy: -249.354 Base-Backbone interact. energy: -2.399 local terms energy: -276.260854 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -59.136 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -76.185 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: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -865.790484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.790484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.790484 (E_RNA) where: Base-Base interactions energy: -583.590 where: short stacking energy: -267.273 Base-Backbone interact. energy: -1.141 local terms energy: -281.059191 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -81.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -820.984978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.984978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.984978 (E_RNA) where: Base-Base interactions energy: -560.122 where: short stacking energy: -238.561 Base-Backbone interact. energy: -1.793 local terms energy: -259.070803 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -70.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -795.103118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.103118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.103118 (E_RNA) where: Base-Base interactions energy: -541.334 where: short stacking energy: -244.249 Base-Backbone interact. energy: -1.066 local terms energy: -252.703028 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -65.957 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: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -697.589380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.589380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.589380 (E_RNA) where: Base-Base interactions energy: -457.363 where: short stacking energy: -207.629 Base-Backbone interact. energy: -1.430 local terms energy: -238.796750 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -61.462 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: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -393.292487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.292487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.292487 (E_RNA) where: Base-Base interactions energy: -205.914 where: short stacking energy: -127.730 Base-Backbone interact. energy: -0.775 local terms energy: -186.603345 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -25.919 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -263.201896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.201896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.201896 (E_RNA) where: Base-Base interactions energy: -128.637 where: short stacking energy: -78.688 Base-Backbone interact. energy: -1.081 local terms energy: -133.484489 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: 8.370 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: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -231.325190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.325190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.325190 (E_RNA) where: Base-Base interactions energy: -90.764 where: short stacking energy: -80.910 Base-Backbone interact. energy: -1.542 local terms energy: -139.018976 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_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: 246 Temperature: 1.350000 Total energy: -220.663951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.663951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.663951 (E_RNA) where: Base-Base interactions energy: -84.846 where: short stacking energy: -66.744 Base-Backbone interact. energy: 0.494 local terms energy: -136.311356 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: 5.853 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: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -971.952135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.952135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.952135 (E_RNA) where: Base-Base interactions energy: -678.718 where: short stacking energy: -295.185 Base-Backbone interact. energy: -0.489 local terms energy: -292.744771 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -92.608 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -877.702380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.702380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.702380 (E_RNA) where: Base-Base interactions energy: -610.004 where: short stacking energy: -264.021 Base-Backbone interact. energy: 0.269 local terms energy: -267.967176 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -87.222 Dist. restrs. and SS energy: 0.000 (S_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: 247 Temperature: 1.000000 Total energy: -856.312546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.312546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.312546 (E_RNA) where: Base-Base interactions energy: -601.814 where: short stacking energy: -243.037 Base-Backbone interact. energy: 0.603 local terms energy: -255.101114 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -76.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -810.827898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.827898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.827898 (E_RNA) where: Base-Base interactions energy: -559.097 where: short stacking energy: -223.736 Base-Backbone interact. energy: -0.526 local terms energy: -251.205127 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -71.929 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: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -769.170133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.170133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.170133 (E_RNA) where: Base-Base interactions energy: -516.477 where: short stacking energy: -228.486 Base-Backbone interact. energy: -0.576 local terms energy: -252.118040 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -69.347 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: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -676.636951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.636951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.636951 (E_RNA) where: Base-Base interactions energy: -444.888 where: short stacking energy: -211.260 Base-Backbone interact. energy: -0.922 local terms energy: -230.826713 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -58.309 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -382.877310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.877310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.877310 (E_RNA) where: Base-Base interactions energy: -214.767 where: short stacking energy: -126.938 Base-Backbone interact. energy: 0.892 local terms energy: -169.002407 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -23.608 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: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -292.997269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.997269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.997269 (E_RNA) where: Base-Base interactions energy: -138.527 where: short stacking energy: -85.134 Base-Backbone interact. energy: -1.379 local terms energy: -153.091266 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: 1.869 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: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -247.029012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.029012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.029012 (E_RNA) where: Base-Base interactions energy: -86.498 where: short stacking energy: -56.474 Base-Backbone interact. energy: 0.357 local terms energy: -160.888010 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: 7.460 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -217.954782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.954782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.954782 (E_RNA) where: Base-Base interactions energy: -78.898 where: short stacking energy: -57.243 Base-Backbone interact. energy: 0.652 local terms energy: -139.708954 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: 14.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -979.048089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.048089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.048089 (E_RNA) where: Base-Base interactions energy: -675.100 where: short stacking energy: -292.214 Base-Backbone interact. energy: -0.320 local terms energy: -303.627557 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -92.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -876.601037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.601037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.601037 (E_RNA) where: Base-Base interactions energy: -585.448 where: short stacking energy: -258.530 Base-Backbone interact. energy: -2.779 local terms energy: -288.373897 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -89.181 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: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -825.632823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.632823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.632823 (E_RNA) where: Base-Base interactions energy: -556.442 where: short stacking energy: -240.460 Base-Backbone interact. energy: -1.396 local terms energy: -267.794786 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -75.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -848.026220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.026220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.026220 (E_RNA) where: Base-Base interactions energy: -582.649 where: short stacking energy: -242.111 Base-Backbone interact. energy: -0.530 local terms energy: -264.847517 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -81.529 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -767.050243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.050243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.050243 (E_RNA) where: Base-Base interactions energy: -524.310 where: short stacking energy: -213.896 Base-Backbone interact. energy: 0.368 local terms energy: -243.108425 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -61.011 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: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -665.893674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.893674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.893674 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -176.390 Base-Backbone interact. energy: 2.293 local terms energy: -244.770210 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -54.876 Dist. restrs. and SS energy: 0.000 (S_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: 248 Temperature: 1.200000 Total energy: -380.697902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.697902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.697902 (E_RNA) where: Base-Base interactions energy: -204.123 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.525 local terms energy: -176.049375 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -241.258003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.258003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.258003 (E_RNA) where: Base-Base interactions energy: -71.368 where: short stacking energy: -64.027 Base-Backbone interact. energy: 1.307 local terms energy: -171.196539 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -233.966437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.966437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.966437 (E_RNA) where: Base-Base interactions energy: -85.701 where: short stacking energy: -59.739 Base-Backbone interact. energy: -1.697 local terms energy: -146.568838 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -1.749 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -214.720025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.720025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.720025 (E_RNA) where: Base-Base interactions energy: -59.900 where: short stacking energy: -51.194 Base-Backbone interact. energy: -2.670 local terms energy: -152.150187 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: 13.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -983.146284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.146284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.146284 (E_RNA) where: Base-Base interactions energy: -690.108 where: short stacking energy: -294.582 Base-Backbone interact. energy: -0.492 local terms energy: -292.546269 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -91.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -884.884185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.884185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.884185 (E_RNA) where: Base-Base interactions energy: -587.708 where: short stacking energy: -276.130 Base-Backbone interact. energy: -1.046 local terms energy: -296.130094 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -63.193 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -83.232 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: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -841.216364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.216364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.216364 (E_RNA) where: Base-Base interactions energy: -574.248 where: short stacking energy: -238.275 Base-Backbone interact. energy: -0.488 local terms energy: -266.479924 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -73.408 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: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -830.437479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.437479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.437479 (E_RNA) where: Base-Base interactions energy: -582.077 where: short stacking energy: -253.354 Base-Backbone interact. energy: -1.021 local terms energy: -247.339847 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -75.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -761.979640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.979640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.979640 (E_RNA) where: Base-Base interactions energy: -505.443 where: short stacking energy: -210.733 Base-Backbone interact. energy: -1.932 local terms energy: -254.604356 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -63.613 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: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -664.912178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.912178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.912178 (E_RNA) where: Base-Base interactions energy: -443.554 where: short stacking energy: -192.835 Base-Backbone interact. energy: -0.018 local terms energy: -221.340531 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -51.965 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: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -397.649937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.649937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.649937 (E_RNA) where: Base-Base interactions energy: -219.972 where: short stacking energy: -131.840 Base-Backbone interact. energy: 4.300 local terms energy: -181.977747 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -270.086430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.086430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.086430 (E_RNA) where: Base-Base interactions energy: -118.132 where: short stacking energy: -90.540 Base-Backbone interact. energy: -0.643 local terms energy: -151.311174 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -3.695 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -249.741305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.741305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.741305 (E_RNA) where: Base-Base interactions energy: -98.579 where: short stacking energy: -73.364 Base-Backbone interact. energy: 0.008 local terms energy: -151.170572 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -2.501 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: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -209.204620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.204620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.204620 (E_RNA) where: Base-Base interactions energy: -82.352 where: short stacking energy: -64.774 Base-Backbone interact. energy: 0.928 local terms energy: -127.779885 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: 9.897 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: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -987.660383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.660383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.660383 (E_RNA) where: Base-Base interactions energy: -690.018 where: short stacking energy: -283.834 Base-Backbone interact. energy: -2.014 local terms energy: -295.628142 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -63.291 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -89.219 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -874.492285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.492285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.492285 (E_RNA) where: Base-Base interactions energy: -604.133 where: short stacking energy: -259.499 Base-Backbone interact. energy: 0.515 local terms energy: -270.874506 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -79.942 Dist. restrs. and SS energy: 0.000 (S_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: 250 Temperature: 1.000000 Total energy: -842.187331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.187331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.187331 (E_RNA) where: Base-Base interactions energy: -569.237 where: short stacking energy: -249.119 Base-Backbone interact. energy: -0.865 local terms energy: -272.085566 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -75.966 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: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -820.555843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.555843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.555843 (E_RNA) where: Base-Base interactions energy: -580.061 where: short stacking energy: -220.270 Base-Backbone interact. energy: -0.466 local terms energy: -240.029644 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -65.547 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -781.007564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.007564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.007564 (E_RNA) where: Base-Base interactions energy: -505.775 where: short stacking energy: -232.229 Base-Backbone interact. energy: -0.946 local terms energy: -274.286257 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -78.883 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -680.116195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.116195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.116195 (E_RNA) where: Base-Base interactions energy: -455.865 where: short stacking energy: -206.591 Base-Backbone interact. energy: -1.670 local terms energy: -222.581215 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -51.481 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: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -456.325877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.325877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.325877 (E_RNA) where: Base-Base interactions energy: -253.360 where: short stacking energy: -129.722 Base-Backbone interact. energy: -1.267 local terms energy: -201.699083 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -28.539 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: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -257.468539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.468539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.468539 (E_RNA) where: Base-Base interactions energy: -113.390 where: short stacking energy: -86.109 Base-Backbone interact. energy: 1.893 local terms energy: -145.970892 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -244.986590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.986590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.986590 (E_RNA) where: Base-Base interactions energy: -102.073 where: short stacking energy: -91.118 Base-Backbone interact. energy: 4.429 local terms energy: -147.342650 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -1.643 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: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -206.881246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.881246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.881246 (E_RNA) where: Base-Base interactions energy: -66.909 where: short stacking energy: -62.535 Base-Backbone interact. energy: 0.053 local terms energy: -140.024529 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -0.899 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: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -989.706963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.706963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.706963 (E_RNA) where: Base-Base interactions energy: -696.770 where: short stacking energy: -302.094 Base-Backbone interact. energy: -0.762 local terms energy: -292.174533 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -86.177 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: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -870.049081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.049081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.049081 (E_RNA) where: Base-Base interactions energy: -590.749 where: short stacking energy: -258.024 Base-Backbone interact. energy: -0.514 local terms energy: -278.785439 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -80.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -864.301968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.301968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.301968 (E_RNA) where: Base-Base interactions energy: -586.648 where: short stacking energy: -260.276 Base-Backbone interact. energy: -0.550 local terms energy: -277.104431 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -82.270 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: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -839.196000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.196000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.196000 (E_RNA) where: Base-Base interactions energy: -585.734 where: short stacking energy: -250.601 Base-Backbone interact. energy: -0.926 local terms energy: -252.535758 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -76.477 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: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -742.810085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.810085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.810085 (E_RNA) where: Base-Base interactions energy: -501.473 where: short stacking energy: -217.285 Base-Backbone interact. energy: -0.910 local terms energy: -240.427010 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -63.923 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: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -684.785775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.785775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.785775 (E_RNA) where: Base-Base interactions energy: -450.913 where: short stacking energy: -213.994 Base-Backbone interact. energy: -0.609 local terms energy: -233.264254 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -59.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -382.659787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.659787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.659787 (E_RNA) where: Base-Base interactions energy: -201.954 where: short stacking energy: -121.079 Base-Backbone interact. energy: -0.946 local terms energy: -179.759278 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -28.258 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: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -249.020947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.020947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.020947 (E_RNA) where: Base-Base interactions energy: -100.955 where: short stacking energy: -93.182 Base-Backbone interact. energy: -1.650 local terms energy: -146.416800 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_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: 251 Temperature: 1.300000 Total energy: -265.515094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.515094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.515094 (E_RNA) where: Base-Base interactions energy: -115.217 where: short stacking energy: -78.969 Base-Backbone interact. energy: 1.389 local terms energy: -151.686601 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -9.004 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -219.559317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.559317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.559317 (E_RNA) where: Base-Base interactions energy: -63.428 where: short stacking energy: -57.996 Base-Backbone interact. energy: -0.618 local terms energy: -155.512795 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: 3.533 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: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -976.122752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.122752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.122752 (E_RNA) where: Base-Base interactions energy: -678.959 where: short stacking energy: -289.628 Base-Backbone interact. energy: -0.435 local terms energy: -296.728230 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -90.580 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -861.192520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.192520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.192520 (E_RNA) where: Base-Base interactions energy: -566.958 where: short stacking energy: -259.181 Base-Backbone interact. energy: -0.508 local terms energy: -293.726294 where: bonds (distance) C4'-P energy: -58.706 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -76.884 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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -878.023658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.023658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.023658 (E_RNA) where: Base-Base interactions energy: -604.290 where: short stacking energy: -270.992 Base-Backbone interact. energy: -0.627 local terms energy: -273.106530 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -77.756 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: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -850.627171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.627171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.627171 (E_RNA) where: Base-Base interactions energy: -575.660 where: short stacking energy: -238.605 Base-Backbone interact. energy: -1.546 local terms energy: -273.421393 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -77.854 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -746.191295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.191295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.191295 (E_RNA) where: Base-Base interactions energy: -508.804 where: short stacking energy: -221.731 Base-Backbone interact. energy: -0.600 local terms energy: -236.787267 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -62.440 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: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -691.303689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.303689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.303689 (E_RNA) where: Base-Base interactions energy: -458.183 where: short stacking energy: -213.847 Base-Backbone interact. energy: -0.699 local terms energy: -232.421555 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -62.681 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: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -376.772085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.772085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.772085 (E_RNA) where: Base-Base interactions energy: -212.771 where: short stacking energy: -112.573 Base-Backbone interact. energy: -0.823 local terms energy: -163.177725 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -7.422 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: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -271.280262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.280262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.280262 (E_RNA) where: Base-Base interactions energy: -105.619 where: short stacking energy: -86.741 Base-Backbone interact. energy: -0.670 local terms energy: -164.991234 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -237.128180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.128180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.128180 (E_RNA) where: Base-Base interactions energy: -82.580 where: short stacking energy: -81.843 Base-Backbone interact. energy: -0.066 local terms energy: -154.482604 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -2.834 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: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -262.653226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.653226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.653226 (E_RNA) where: Base-Base interactions energy: -115.844 where: short stacking energy: -68.613 Base-Backbone interact. energy: 0.054 local terms energy: -146.862416 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -987.282240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.282240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.282240 (E_RNA) where: Base-Base interactions energy: -682.452 where: short stacking energy: -290.012 Base-Backbone interact. energy: -0.367 local terms energy: -304.462821 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -94.489 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: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -844.793988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.793988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.793988 (E_RNA) where: Base-Base interactions energy: -572.045 where: short stacking energy: -247.880 Base-Backbone interact. energy: 0.777 local terms energy: -273.526266 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -868.069187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.069187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.069187 (E_RNA) where: Base-Base interactions energy: -590.071 where: short stacking energy: -269.668 Base-Backbone interact. energy: 0.703 local terms energy: -278.701223 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -77.554 Dist. restrs. and SS energy: 0.000 (S_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: 253 Temperature: 1.050000 Total energy: -832.145240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.145240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.145240 (E_RNA) where: Base-Base interactions energy: -582.865 where: short stacking energy: -238.574 Base-Backbone interact. energy: -0.661 local terms energy: -248.619378 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -70.989 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: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -743.748187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.748187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.748187 (E_RNA) where: Base-Base interactions energy: -490.038 where: short stacking energy: -218.567 Base-Backbone interact. energy: -0.946 local terms energy: -252.763773 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -71.056 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -671.659651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.659651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.659651 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -205.456 Base-Backbone interact. energy: -0.112 local terms energy: -231.520691 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: 0.000 (S_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: 253 Temperature: 1.200000 Total energy: -331.977374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.977374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.977374 (E_RNA) where: Base-Base interactions energy: -160.071 where: short stacking energy: -82.681 Base-Backbone interact. energy: 0.346 local terms energy: -172.251901 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -3.809 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: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -250.236656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.236656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.236656 (E_RNA) where: Base-Base interactions energy: -95.043 where: short stacking energy: -69.061 Base-Backbone interact. energy: -0.270 local terms energy: -154.923433 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -7.525 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: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -235.066969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.066969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.066969 (E_RNA) where: Base-Base interactions energy: -86.628 where: short stacking energy: -80.913 Base-Backbone interact. energy: -0.347 local terms energy: -148.092247 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: 0.427 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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -243.624631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.624631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.624631 (E_RNA) where: Base-Base interactions energy: -102.638 where: short stacking energy: -51.759 Base-Backbone interact. energy: 0.149 local terms energy: -141.136179 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: 4.096 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: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -980.190383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.190383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.190383 (E_RNA) where: Base-Base interactions energy: -691.153 where: short stacking energy: -308.981 Base-Backbone interact. energy: -0.534 local terms energy: -288.502563 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -91.891 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: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -865.981742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.981742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.981742 (E_RNA) where: Base-Base interactions energy: -598.200 where: short stacking energy: -243.296 Base-Backbone interact. energy: 0.385 local terms energy: -268.166903 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -74.218 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: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -888.474899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.474899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.474899 (E_RNA) where: Base-Base interactions energy: -603.352 where: short stacking energy: -257.387 Base-Backbone interact. energy: -1.145 local terms energy: -283.978414 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -80.909 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -846.021586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.021586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.021586 (E_RNA) where: Base-Base interactions energy: -572.574 where: short stacking energy: -258.665 Base-Backbone interact. energy: -1.924 local terms energy: -271.523182 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -84.506 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: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -762.463773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.463773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.463773 (E_RNA) where: Base-Base interactions energy: -509.525 where: short stacking energy: -227.619 Base-Backbone interact. energy: -1.812 local terms energy: -251.126688 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -77.531 Dist. restrs. and SS energy: 0.000 (S_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: 254 Temperature: 1.150000 Total energy: -682.973775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.973775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.973775 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -201.801 Base-Backbone interact. energy: -0.312 local terms energy: -245.359787 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -63.649 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: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -397.839335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.839335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.839335 (E_RNA) where: Base-Base interactions energy: -214.442 where: short stacking energy: -124.654 Base-Backbone interact. energy: -1.340 local terms energy: -182.057089 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -23.906 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -302.555452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.555452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.555452 (E_RNA) where: Base-Base interactions energy: -142.641 where: short stacking energy: -74.256 Base-Backbone interact. energy: 0.539 local terms energy: -160.453639 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -25.346 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -240.672907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.672907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.672907 (E_RNA) where: Base-Base interactions energy: -94.291 where: short stacking energy: -62.623 Base-Backbone interact. energy: 3.388 local terms energy: -149.770378 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -1.402 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: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -229.137253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.137253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.137253 (E_RNA) where: Base-Base interactions energy: -96.285 where: short stacking energy: -62.888 Base-Backbone interact. energy: 0.091 local terms energy: -132.942856 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: 0.172 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: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -977.039019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.039019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.039019 (E_RNA) where: Base-Base interactions energy: -680.042 where: short stacking energy: -290.628 Base-Backbone interact. energy: -0.199 local terms energy: -296.798107 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -92.377 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: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -871.127405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.127405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.127405 (E_RNA) where: Base-Base interactions energy: -603.207 where: short stacking energy: -253.567 Base-Backbone interact. energy: -0.158 local terms energy: -267.763084 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -80.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -847.978645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.978645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.978645 (E_RNA) where: Base-Base interactions energy: -590.555 where: short stacking energy: -232.140 Base-Backbone interact. energy: -0.107 local terms energy: -257.316824 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -63.409 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: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -837.719772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.719772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.719772 (E_RNA) where: Base-Base interactions energy: -555.081 where: short stacking energy: -264.155 Base-Backbone interact. energy: 0.227 local terms energy: -282.865707 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -83.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -752.877401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.877401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.877401 (E_RNA) where: Base-Base interactions energy: -499.753 where: short stacking energy: -234.953 Base-Backbone interact. energy: -1.997 local terms energy: -251.127491 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -66.978 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: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -671.863096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.863096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.863096 (E_RNA) where: Base-Base interactions energy: -431.301 where: short stacking energy: -196.301 Base-Backbone interact. energy: -0.236 local terms energy: -240.326428 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -59.295 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: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -406.521084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.521084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.521084 (E_RNA) where: Base-Base interactions energy: -241.669 where: short stacking energy: -140.634 Base-Backbone interact. energy: -2.127 local terms energy: -162.725363 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -34.666 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -257.604645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.604645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.604645 (E_RNA) where: Base-Base interactions energy: -108.934 where: short stacking energy: -82.161 Base-Backbone interact. energy: 0.232 local terms energy: -148.902705 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -4.440 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -285.216303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.216303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.216303 (E_RNA) where: Base-Base interactions energy: -106.965 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.604 local terms energy: -177.647196 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -205.150954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.150954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.150954 (E_RNA) where: Base-Base interactions energy: -64.095 where: short stacking energy: -62.285 Base-Backbone interact. energy: 2.253 local terms energy: -143.309265 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -3.705 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: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -976.003024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.003024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.003024 (E_RNA) where: Base-Base interactions energy: -689.758 where: short stacking energy: -296.570 Base-Backbone interact. energy: -1.154 local terms energy: -285.090813 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -88.797 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: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -860.251541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.251541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.251541 (E_RNA) where: Base-Base interactions energy: -587.637 where: short stacking energy: -236.065 Base-Backbone interact. energy: -1.121 local terms energy: -271.493976 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -72.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -847.155986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.155986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.155986 (E_RNA) where: Base-Base interactions energy: -573.406 where: short stacking energy: -229.771 Base-Backbone interact. energy: -0.705 local terms energy: -273.044919 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -72.928 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: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -820.734377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.734377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.734377 (E_RNA) where: Base-Base interactions energy: -564.477 where: short stacking energy: -261.672 Base-Backbone interact. energy: -0.370 local terms energy: -255.887260 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -78.421 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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -781.439289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.439289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.439289 (E_RNA) where: Base-Base interactions energy: -519.456 where: short stacking energy: -238.874 Base-Backbone interact. energy: -0.770 local terms energy: -261.213618 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -77.547 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -659.721061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.721061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.721061 (E_RNA) where: Base-Base interactions energy: -441.940 where: short stacking energy: -224.532 Base-Backbone interact. energy: 0.856 local terms energy: -218.636884 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 0.000 (S_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: 256 Temperature: 1.200000 Total energy: -411.187524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.187524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.187524 (E_RNA) where: Base-Base interactions energy: -213.974 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.528 local terms energy: -196.685164 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -26.481 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -250.851418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.851418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.851418 (E_RNA) where: Base-Base interactions energy: -93.878 where: short stacking energy: -87.423 Base-Backbone interact. energy: 2.381 local terms energy: -159.354318 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -3.883 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: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -244.996958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.996958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.996958 (E_RNA) where: Base-Base interactions energy: -102.399 where: short stacking energy: -77.591 Base-Backbone interact. energy: -1.467 local terms energy: -141.130803 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -5.965 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: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -219.965233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.965233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.965233 (E_RNA) where: Base-Base interactions energy: -81.461 where: short stacking energy: -79.130 Base-Backbone interact. energy: 0.650 local terms energy: -139.153571 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -0.200 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: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -990.215408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.215408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.215408 (E_RNA) where: Base-Base interactions energy: -687.954 where: short stacking energy: -299.652 Base-Backbone interact. energy: -0.154 local terms energy: -302.107362 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -49.836 tors. eta vs tors. theta energy: -86.895 Dist. restrs. and SS energy: 0.000 (S_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: 257 Temperature: 0.950000 Total energy: -861.574218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.574218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.574218 (E_RNA) where: Base-Base interactions energy: -593.936 where: short stacking energy: -247.834 Base-Backbone interact. energy: -1.330 local terms energy: -266.308558 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -78.605 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -832.438085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.438085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.438085 (E_RNA) where: Base-Base interactions energy: -578.144 where: short stacking energy: -245.841 Base-Backbone interact. energy: 0.212 local terms energy: -254.505327 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -66.423 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: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -797.146964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.146964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.146964 (E_RNA) where: Base-Base interactions energy: -522.087 where: short stacking energy: -239.673 Base-Backbone interact. energy: -0.600 local terms energy: -274.459462 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -69.651 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: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -792.930042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.930042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.930042 (E_RNA) where: Base-Base interactions energy: -524.570 where: short stacking energy: -230.664 Base-Backbone interact. energy: -0.583 local terms energy: -267.776821 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -62.085 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -74.986 Dist. restrs. and SS energy: 0.000 (S_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: 257 Temperature: 1.150000 Total energy: -657.944384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.944384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.944384 (E_RNA) where: Base-Base interactions energy: -436.252 where: short stacking energy: -203.990 Base-Backbone interact. energy: -0.542 local terms energy: -221.150909 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -61.880 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: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -404.411758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.411758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.411758 (E_RNA) where: Base-Base interactions energy: -202.960 where: short stacking energy: -105.667 Base-Backbone interact. energy: -0.976 local terms energy: -200.476217 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -248.035456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.035456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.035456 (E_RNA) where: Base-Base interactions energy: -89.657 where: short stacking energy: -67.354 Base-Backbone interact. energy: 1.565 local terms energy: -159.943778 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: 5.647 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: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -222.191289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.191289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.191289 (E_RNA) where: Base-Base interactions energy: -64.141 where: short stacking energy: -55.843 Base-Backbone interact. energy: -0.277 local terms energy: -157.773909 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: 5.977 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: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -210.069413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.069413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.069413 (E_RNA) where: Base-Base interactions energy: -80.748 where: short stacking energy: -64.313 Base-Backbone interact. energy: -1.644 local terms energy: -127.677264 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: 12.547 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: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -986.837894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.837894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.837894 (E_RNA) where: Base-Base interactions energy: -682.518 where: short stacking energy: -298.010 Base-Backbone interact. energy: -0.395 local terms energy: -303.925141 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -92.413 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -877.808386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.808386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.808386 (E_RNA) where: Base-Base interactions energy: -608.005 where: short stacking energy: -253.289 Base-Backbone interact. energy: -0.975 local terms energy: -268.828980 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -76.985 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -834.500848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.500848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.500848 (E_RNA) where: Base-Base interactions energy: -559.400 where: short stacking energy: -258.719 Base-Backbone interact. energy: -0.596 local terms energy: -274.504544 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -83.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -813.825991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.825991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.825991 (E_RNA) where: Base-Base interactions energy: -560.297 where: short stacking energy: -234.963 Base-Backbone interact. energy: 0.940 local terms energy: -254.469088 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -74.880 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: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -790.638809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.638809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.638809 (E_RNA) where: Base-Base interactions energy: -536.020 where: short stacking energy: -236.767 Base-Backbone interact. energy: -0.135 local terms energy: -254.483926 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -72.384 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: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -672.664798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.664798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.664798 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -174.182 Base-Backbone interact. energy: -3.034 local terms energy: -242.904836 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -38.607 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: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -432.013838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.013838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.013838 (E_RNA) where: Base-Base interactions energy: -247.059 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.630 local terms energy: -184.324881 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -250.282711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.282711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.282711 (E_RNA) where: Base-Base interactions energy: -95.182 where: short stacking energy: -83.724 Base-Backbone interact. energy: 0.238 local terms energy: -155.338641 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -8.681 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -245.623210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.623210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.623210 (E_RNA) where: Base-Base interactions energy: -92.444 where: short stacking energy: -49.487 Base-Backbone interact. energy: -0.757 local terms energy: -152.421868 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: 12.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -239.311929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.311929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.311929 (E_RNA) where: Base-Base interactions energy: -88.734 where: short stacking energy: -56.754 Base-Backbone interact. energy: -1.466 local terms energy: -149.111943 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: 3.036 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: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -997.053265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.053265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.053265 (E_RNA) where: Base-Base interactions energy: -702.065 where: short stacking energy: -301.213 Base-Backbone interact. energy: 1.441 local terms energy: -296.429068 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -98.222 Dist. restrs. and SS energy: 0.000 (S_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: 259 Temperature: 0.950000 Total energy: -836.539966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.539966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.539966 (E_RNA) where: Base-Base interactions energy: -550.584 where: short stacking energy: -255.292 Base-Backbone interact. energy: 2.192 local terms energy: -288.147945 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -80.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -863.625308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.625308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.625308 (E_RNA) where: Base-Base interactions energy: -572.379 where: short stacking energy: -257.419 Base-Backbone interact. energy: -0.766 local terms energy: -290.479539 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -84.102 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -811.990266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.990266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.990266 (E_RNA) where: Base-Base interactions energy: -553.240 where: short stacking energy: -233.917 Base-Backbone interact. energy: -0.162 local terms energy: -258.588288 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -74.500 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: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -806.431182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.431182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.431182 (E_RNA) where: Base-Base interactions energy: -550.354 where: short stacking energy: -246.746 Base-Backbone interact. energy: -1.264 local terms energy: -254.812824 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -84.077 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -680.952368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.952368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.952368 (E_RNA) where: Base-Base interactions energy: -452.865 where: short stacking energy: -199.331 Base-Backbone interact. energy: 0.039 local terms energy: -228.125960 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -62.749 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: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -411.578007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.578007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.578007 (E_RNA) where: Base-Base interactions energy: -235.303 where: short stacking energy: -126.392 Base-Backbone interact. energy: -0.613 local terms energy: -175.661422 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -30.883 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: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -278.522574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.522574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.522574 (E_RNA) where: Base-Base interactions energy: -90.684 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.934 local terms energy: -186.904576 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -223.363833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.363833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.363833 (E_RNA) where: Base-Base interactions energy: -82.799 where: short stacking energy: -56.685 Base-Backbone interact. energy: -1.106 local terms energy: -139.458082 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: 11.077 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: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -202.841856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.841856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.841856 (E_RNA) where: Base-Base interactions energy: -73.677 where: short stacking energy: -65.573 Base-Backbone interact. energy: -0.892 local terms energy: -128.272971 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: 7.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -997.218643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.218643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.218643 (E_RNA) where: Base-Base interactions energy: -695.369 where: short stacking energy: -297.157 Base-Backbone interact. energy: -0.501 local terms energy: -301.348433 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -96.813 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: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -857.706270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.706270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.706270 (E_RNA) where: Base-Base interactions energy: -581.004 where: short stacking energy: -267.283 Base-Backbone interact. energy: -1.718 local terms energy: -274.984123 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -81.869 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: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -859.269788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.269788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.269788 (E_RNA) where: Base-Base interactions energy: -588.690 where: short stacking energy: -249.641 Base-Backbone interact. energy: 1.930 local terms energy: -272.508849 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -77.521 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: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -785.735370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.735370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.735370 (E_RNA) where: Base-Base interactions energy: -551.375 where: short stacking energy: -227.790 Base-Backbone interact. energy: -0.131 local terms energy: -234.228826 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -64.630 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -807.195907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.195907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.195907 (E_RNA) where: Base-Base interactions energy: -535.031 where: short stacking energy: -241.604 Base-Backbone interact. energy: -0.687 local terms energy: -271.477880 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -76.232 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -668.306886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.306886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.306886 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -200.306 Base-Backbone interact. energy: -0.891 local terms energy: -233.521178 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -57.934 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: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -404.424023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.424023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.424023 (E_RNA) where: Base-Base interactions energy: -237.017 where: short stacking energy: -123.790 Base-Backbone interact. energy: -1.202 local terms energy: -166.205525 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -24.828 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: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -259.915906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.915906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.915906 (E_RNA) where: Base-Base interactions energy: -90.086 where: short stacking energy: -79.318 Base-Backbone interact. energy: -1.010 local terms energy: -168.820546 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -12.488 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: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -234.438988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.438988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.438988 (E_RNA) where: Base-Base interactions energy: -97.417 where: short stacking energy: -72.767 Base-Backbone interact. energy: -0.644 local terms energy: -136.377787 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -4.993 Dist. restrs. and SS energy: 0.000 (S_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: 260 Temperature: 1.350000 Total energy: -216.779403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.779403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.779403 (E_RNA) where: Base-Base interactions energy: -71.171 where: short stacking energy: -45.258 Base-Backbone interact. energy: -1.227 local terms energy: -144.381939 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: 4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -993.563634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.563634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.563634 (E_RNA) where: Base-Base interactions energy: -682.762 where: short stacking energy: -291.566 Base-Backbone interact. energy: -0.189 local terms energy: -310.612305 where: bonds (distance) C4'-P energy: -55.648 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -95.848 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: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -871.712427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.712427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.712427 (E_RNA) where: Base-Base interactions energy: -605.084 where: short stacking energy: -244.510 Base-Backbone interact. energy: -2.666 local terms energy: -263.962257 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -74.860 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: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -824.816801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.816801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.816801 (E_RNA) where: Base-Base interactions energy: -545.897 where: short stacking energy: -252.769 Base-Backbone interact. energy: 0.048 local terms energy: -278.968413 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -77.724 Dist. restrs. and SS energy: 0.000 (S_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: 261 Temperature: 1.050000 Total energy: -829.419045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.419045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.419045 (E_RNA) where: Base-Base interactions energy: -580.478 where: short stacking energy: -254.629 Base-Backbone interact. energy: -0.433 local terms energy: -248.508513 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -74.720 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: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -779.084957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.084957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.084957 (E_RNA) where: Base-Base interactions energy: -528.317 where: short stacking energy: -226.416 Base-Backbone interact. energy: 0.747 local terms energy: -251.514643 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: 0.000 (S_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: 261 Temperature: 1.150000 Total energy: -677.983991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.983991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.983991 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -218.112 Base-Backbone interact. energy: -0.521 local terms energy: -237.378385 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -63.283 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: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -396.992486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.992486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.992486 (E_RNA) where: Base-Base interactions energy: -231.666 where: short stacking energy: -108.448 Base-Backbone interact. energy: -0.716 local terms energy: -164.610672 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -13.230 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -302.726219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.726219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.726219 (E_RNA) where: Base-Base interactions energy: -133.454 where: short stacking energy: -92.348 Base-Backbone interact. energy: -0.507 local terms energy: -168.765966 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -239.778951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.778951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.778951 (E_RNA) where: Base-Base interactions energy: -87.353 where: short stacking energy: -70.942 Base-Backbone interact. energy: 0.948 local terms energy: -153.374014 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: 5.811 Dist. restrs. and SS energy: 0.000 (S_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: 261 Temperature: 1.350000 Total energy: -219.932824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.932824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.932824 (E_RNA) where: Base-Base interactions energy: -83.786 where: short stacking energy: -70.122 Base-Backbone interact. energy: -0.121 local terms energy: -136.025764 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: 0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -995.642007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.642007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.642007 (E_RNA) where: Base-Base interactions energy: -696.052 where: short stacking energy: -310.951 Base-Backbone interact. energy: -0.146 local terms energy: -299.443825 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -64.652 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -97.156 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -868.847522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.847522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.847522 (E_RNA) where: Base-Base interactions energy: -601.944 where: short stacking energy: -259.017 Base-Backbone interact. energy: -1.491 local terms energy: -265.412851 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -76.685 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: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -845.646672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.646672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.646672 (E_RNA) where: Base-Base interactions energy: -577.842 where: short stacking energy: -245.488 Base-Backbone interact. energy: -0.384 local terms energy: -267.420999 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -77.425 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: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -805.105152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.105152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.105152 (E_RNA) where: Base-Base interactions energy: -540.034 where: short stacking energy: -246.695 Base-Backbone interact. energy: -1.370 local terms energy: -263.701004 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -78.204 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: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -777.343201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.343201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.343201 (E_RNA) where: Base-Base interactions energy: -517.880 where: short stacking energy: -244.004 Base-Backbone interact. energy: 0.600 local terms energy: -260.063990 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -62.412 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -68.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -672.872372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.872372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.872372 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -207.800 Base-Backbone interact. energy: -0.635 local terms energy: -232.423611 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -58.630 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: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -390.507684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.507684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.507684 (E_RNA) where: Base-Base interactions energy: -225.072 where: short stacking energy: -105.632 Base-Backbone interact. energy: -1.436 local terms energy: -163.999822 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_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: 262 Temperature: 1.250000 Total energy: -255.386963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.386963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.386963 (E_RNA) where: Base-Base interactions energy: -92.232 where: short stacking energy: -82.957 Base-Backbone interact. energy: -0.220 local terms energy: -162.934596 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -10.721 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: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -283.463906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.463906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.463906 (E_RNA) where: Base-Base interactions energy: -130.873 where: short stacking energy: -57.950 Base-Backbone interact. energy: 3.367 local terms energy: -155.958235 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -5.053 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: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -217.572779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.572779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.572779 (E_RNA) where: Base-Base interactions energy: -67.781 where: short stacking energy: -59.226 Base-Backbone interact. energy: -0.710 local terms energy: -149.082385 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -992.155641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.155641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.155641 (E_RNA) where: Base-Base interactions energy: -679.999 where: short stacking energy: -290.178 Base-Backbone interact. energy: 0.382 local terms energy: -312.538443 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -61.656 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -46.600 tors. eta vs tors. theta energy: -94.096 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: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -865.014903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.014903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.014903 (E_RNA) where: Base-Base interactions energy: -597.046 where: short stacking energy: -251.434 Base-Backbone interact. energy: 0.031 local terms energy: -267.999925 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -82.305 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: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -838.555006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.555006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.555006 (E_RNA) where: Base-Base interactions energy: -575.581 where: short stacking energy: -245.126 Base-Backbone interact. energy: -1.385 local terms energy: -261.588400 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -80.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -799.023335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.023335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.023335 (E_RNA) where: Base-Base interactions energy: -552.734 where: short stacking energy: -244.504 Base-Backbone interact. energy: -1.864 local terms energy: -244.424943 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -78.906 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: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -763.775509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.775509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.775509 (E_RNA) where: Base-Base interactions energy: -509.773 where: short stacking energy: -231.259 Base-Backbone interact. energy: 0.646 local terms energy: -254.648375 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -73.110 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -684.227835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.227835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.227835 (E_RNA) where: Base-Base interactions energy: -454.720 where: short stacking energy: -204.168 Base-Backbone interact. energy: -0.114 local terms energy: -229.394232 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -61.816 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: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -368.081294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.081294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.081294 (E_RNA) where: Base-Base interactions energy: -192.672 where: short stacking energy: -123.231 Base-Backbone interact. energy: 0.050 local terms energy: -175.458985 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -15.749 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: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -289.437000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.437000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.437000 (E_RNA) where: Base-Base interactions energy: -149.711 where: short stacking energy: -97.496 Base-Backbone interact. energy: 0.835 local terms energy: -140.561264 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -4.134 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -340.890486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.890486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.890486 (E_RNA) where: Base-Base interactions energy: -169.196 where: short stacking energy: -98.579 Base-Backbone interact. energy: -2.732 local terms energy: -168.962391 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -238.320395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.320395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.320395 (E_RNA) where: Base-Base interactions energy: -82.645 where: short stacking energy: -75.138 Base-Backbone interact. energy: 3.171 local terms energy: -158.846437 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -0.879 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: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -994.685914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.685914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.685914 (E_RNA) where: Base-Base interactions energy: -680.371 where: short stacking energy: -295.482 Base-Backbone interact. energy: -0.957 local terms energy: -313.357922 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -95.094 Dist. restrs. and SS energy: 0.000 (S_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: 264 Temperature: 0.950000 Total energy: -863.281042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.281042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.281042 (E_RNA) where: Base-Base interactions energy: -584.142 where: short stacking energy: -244.879 Base-Backbone interact. energy: 0.658 local terms energy: -279.796776 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -58.228 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -77.171 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: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -816.500614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.500614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.500614 (E_RNA) where: Base-Base interactions energy: -531.767 where: short stacking energy: -248.690 Base-Backbone interact. energy: -0.700 local terms energy: -284.033331 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -83.357 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -814.973285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.973285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.973285 (E_RNA) where: Base-Base interactions energy: -548.781 where: short stacking energy: -236.128 Base-Backbone interact. energy: 0.270 local terms energy: -266.461957 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -761.376083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.376083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.376083 (E_RNA) where: Base-Base interactions energy: -521.326 where: short stacking energy: -222.133 Base-Backbone interact. energy: -1.697 local terms energy: -238.353361 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -68.921 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: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -662.305027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.305027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.305027 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -198.838 Base-Backbone interact. energy: -0.503 local terms energy: -229.874668 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -49.864 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: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -397.737574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.737574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.737574 (E_RNA) where: Base-Base interactions energy: -219.342 where: short stacking energy: -126.237 Base-Backbone interact. energy: -1.867 local terms energy: -176.528683 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -15.016 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: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -296.818321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.818321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.818321 (E_RNA) where: Base-Base interactions energy: -151.080 where: short stacking energy: -87.695 Base-Backbone interact. energy: 0.731 local terms energy: -146.469747 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -0.743 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: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -343.253725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.253725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.253725 (E_RNA) where: Base-Base interactions energy: -190.659 where: short stacking energy: -99.510 Base-Backbone interact. energy: 0.081 local terms energy: -152.675680 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -0.020 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: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -235.760177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.760177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.760177 (E_RNA) where: Base-Base interactions energy: -89.929 where: short stacking energy: -61.145 Base-Backbone interact. energy: -0.881 local terms energy: -144.950204 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: 7.080 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: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -995.052920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.052920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.052920 (E_RNA) where: Base-Base interactions energy: -694.741 where: short stacking energy: -303.059 Base-Backbone interact. energy: -0.300 local terms energy: -300.012829 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -48.440 tors. eta vs tors. theta energy: -95.809 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: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -846.157699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.157699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.157699 (E_RNA) where: Base-Base interactions energy: -562.970 where: short stacking energy: -268.459 Base-Backbone interact. energy: -1.165 local terms energy: -282.021811 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -51.981 flat angles C4'-P-C4' energy: -61.321 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -83.614 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -850.713534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.713534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.713534 (E_RNA) where: Base-Base interactions energy: -586.520 where: short stacking energy: -253.694 Base-Backbone interact. energy: -1.250 local terms energy: -262.943963 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: 0.000 (S_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: 265 Temperature: 1.050000 Total energy: -812.508758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.508758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.508758 (E_RNA) where: Base-Base interactions energy: -529.703 where: short stacking energy: -228.163 Base-Backbone interact. energy: -1.252 local terms energy: -281.554200 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -57.396 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -78.314 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: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -767.230065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.230065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.230065 (E_RNA) where: Base-Base interactions energy: -512.356 where: short stacking energy: -212.612 Base-Backbone interact. energy: 0.990 local terms energy: -255.863521 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -67.908 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -602.534726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.534726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.534726 (E_RNA) where: Base-Base interactions energy: -387.536 where: short stacking energy: -192.155 Base-Backbone interact. energy: -0.899 local terms energy: -214.100433 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -425.511427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.511427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.511427 (E_RNA) where: Base-Base interactions energy: -244.754 where: short stacking energy: -123.841 Base-Backbone interact. energy: -1.501 local terms energy: -179.256287 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -383.847189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.847189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.847189 (E_RNA) where: Base-Base interactions energy: -227.732 where: short stacking energy: -108.142 Base-Backbone interact. energy: 0.429 local terms energy: -156.544456 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -11.631 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: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -249.297893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.297893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.297893 (E_RNA) where: Base-Base interactions energy: -101.563 where: short stacking energy: -71.592 Base-Backbone interact. energy: 2.735 local terms energy: -150.469880 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: 6.848 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: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -217.129736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.129736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.129736 (E_RNA) where: Base-Base interactions energy: -85.195 where: short stacking energy: -64.356 Base-Backbone interact. energy: 4.877 local terms energy: -136.812312 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -9.006 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: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -996.690149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.690149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.690149 (E_RNA) where: Base-Base interactions energy: -695.893 where: short stacking energy: -305.708 Base-Backbone interact. energy: -0.069 local terms energy: -300.728257 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -61.498 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -97.970 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -855.571205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.571205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.571205 (E_RNA) where: Base-Base interactions energy: -578.152 where: short stacking energy: -254.005 Base-Backbone interact. energy: -2.106 local terms energy: -275.313386 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -82.017 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: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -868.895490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.895490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.895490 (E_RNA) where: Base-Base interactions energy: -596.456 where: short stacking energy: -254.920 Base-Backbone interact. energy: -1.647 local terms energy: -270.792675 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -57.405 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -85.652 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -808.727668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.727668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.727668 (E_RNA) where: Base-Base interactions energy: -554.679 where: short stacking energy: -233.281 Base-Backbone interact. energy: -1.122 local terms energy: -252.927030 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -72.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -778.312307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.312307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.312307 (E_RNA) where: Base-Base interactions energy: -518.549 where: short stacking energy: -238.312 Base-Backbone interact. energy: -1.799 local terms energy: -257.964503 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -69.001 Dist. restrs. and SS energy: 0.000 (S_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: 266 Temperature: 1.150000 Total energy: -671.271370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.271370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.271370 (E_RNA) where: Base-Base interactions energy: -447.280 where: short stacking energy: -208.043 Base-Backbone interact. energy: -0.312 local terms energy: -223.678610 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -57.931 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -427.826354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.826354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.826354 (E_RNA) where: Base-Base interactions energy: -242.956 where: short stacking energy: -136.096 Base-Backbone interact. energy: -0.565 local terms energy: -184.305255 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -357.973257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.973257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.973257 (E_RNA) where: Base-Base interactions energy: -191.362 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.604 local terms energy: -166.007597 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -9.648 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -244.184953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.184953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.184953 (E_RNA) where: Base-Base interactions energy: -94.810 where: short stacking energy: -78.615 Base-Backbone interact. energy: -0.145 local terms energy: -149.229524 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -219.762419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.762419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.762419 (E_RNA) where: Base-Base interactions energy: -88.195 where: short stacking energy: -74.130 Base-Backbone interact. energy: -0.483 local terms energy: -131.084550 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: 1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1005.933003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.933003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.933003 (E_RNA) where: Base-Base interactions energy: -693.462 where: short stacking energy: -303.277 Base-Backbone interact. energy: -0.501 local terms energy: -311.969512 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -65.979 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -97.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -869.699570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.699570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.699570 (E_RNA) where: Base-Base interactions energy: -577.889 where: short stacking energy: -263.853 Base-Backbone interact. energy: -0.013 local terms energy: -291.797492 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -84.673 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: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -850.476802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.476802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.476802 (E_RNA) where: Base-Base interactions energy: -581.645 where: short stacking energy: -255.668 Base-Backbone interact. energy: 0.798 local terms energy: -269.629794 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -81.549 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -828.084764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.084764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.084764 (E_RNA) where: Base-Base interactions energy: -588.597 where: short stacking energy: -230.612 Base-Backbone interact. energy: -1.858 local terms energy: -237.630045 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -806.743164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.743164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.743164 (E_RNA) where: Base-Base interactions energy: -555.606 where: short stacking energy: -246.667 Base-Backbone interact. energy: -0.195 local terms energy: -250.942245 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -73.505 Dist. restrs. and SS energy: 0.000 (S_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: 267 Temperature: 1.150000 Total energy: -687.930967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.930967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.930967 (E_RNA) where: Base-Base interactions energy: -448.627 where: short stacking energy: -188.741 Base-Backbone interact. energy: 0.778 local terms energy: -240.081771 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -56.321 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: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -392.435144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.435144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.435144 (E_RNA) where: Base-Base interactions energy: -205.501 where: short stacking energy: -129.213 Base-Backbone interact. energy: -1.204 local terms energy: -185.730232 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -23.172 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -346.979070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.979070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.979070 (E_RNA) where: Base-Base interactions energy: -189.785 where: short stacking energy: -110.162 Base-Backbone interact. energy: -2.324 local terms energy: -154.869689 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -238.248331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.248331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.248331 (E_RNA) where: Base-Base interactions energy: -87.491 where: short stacking energy: -87.491 Base-Backbone interact. energy: 0.219 local terms energy: -150.976195 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -3.407 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: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -219.364814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.364814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.364814 (E_RNA) where: Base-Base interactions energy: -67.524 where: short stacking energy: -60.087 Base-Backbone interact. energy: 4.663 local terms energy: -156.503868 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -991.872388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.872388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.872388 (E_RNA) where: Base-Base interactions energy: -687.970 where: short stacking energy: -296.884 Base-Backbone interact. energy: 0.276 local terms energy: -304.177890 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -54.400 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -99.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -856.619319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.619319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.619319 (E_RNA) where: Base-Base interactions energy: -570.944 where: short stacking energy: -254.147 Base-Backbone interact. energy: -1.760 local terms energy: -283.915290 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -61.110 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -82.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -860.374279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.374279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.374279 (E_RNA) where: Base-Base interactions energy: -602.167 where: short stacking energy: -251.758 Base-Backbone interact. energy: -0.819 local terms energy: -257.388171 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -68.090 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: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -827.626519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.626519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.626519 (E_RNA) where: Base-Base interactions energy: -584.016 where: short stacking energy: -259.117 Base-Backbone interact. energy: -0.545 local terms energy: -243.065084 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -79.292 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: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -799.934035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.934035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.934035 (E_RNA) where: Base-Base interactions energy: -535.069 where: short stacking energy: -240.506 Base-Backbone interact. energy: -0.618 local terms energy: -264.247200 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -76.146 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -686.573934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.573934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.573934 (E_RNA) where: Base-Base interactions energy: -441.446 where: short stacking energy: -212.065 Base-Backbone interact. energy: -1.488 local terms energy: -243.640224 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -62.654 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: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -381.770799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.770799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.770799 (E_RNA) where: Base-Base interactions energy: -195.647 where: short stacking energy: -114.958 Base-Backbone interact. energy: -0.447 local terms energy: -185.676669 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -14.723 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -423.939429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.939429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.939429 (E_RNA) where: Base-Base interactions energy: -240.681 where: short stacking energy: -121.260 Base-Backbone interact. energy: 3.468 local terms energy: -186.726070 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -15.182 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: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -258.037662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.037662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.037662 (E_RNA) where: Base-Base interactions energy: -108.796 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.834 local terms energy: -148.407560 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: 0.978 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: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -241.595154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.595154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.595154 (E_RNA) where: Base-Base interactions energy: -91.747 where: short stacking energy: -72.858 Base-Backbone interact. energy: -0.827 local terms energy: -149.021056 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: 10.132 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: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -999.361692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.361692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.361692 (E_RNA) where: Base-Base interactions energy: -684.928 where: short stacking energy: -295.130 Base-Backbone interact. energy: -0.073 local terms energy: -314.360307 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -46.014 tors. eta vs tors. theta energy: -96.818 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -863.664137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.664137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.664137 (E_RNA) where: Base-Base interactions energy: -585.194 where: short stacking energy: -257.651 Base-Backbone interact. energy: -0.988 local terms energy: -277.482568 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -44.679 tors. eta vs tors. theta energy: -82.608 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: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -824.918630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.918630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.918630 (E_RNA) where: Base-Base interactions energy: -576.863 where: short stacking energy: -234.502 Base-Backbone interact. energy: -1.311 local terms energy: -246.744990 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -812.605035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.605035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.605035 (E_RNA) where: Base-Base interactions energy: -550.538 where: short stacking energy: -246.349 Base-Backbone interact. energy: -0.004 local terms energy: -262.062687 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -71.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -794.522176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.522176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.522176 (E_RNA) where: Base-Base interactions energy: -541.310 where: short stacking energy: -253.388 Base-Backbone interact. energy: -0.651 local terms energy: -252.561070 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -74.957 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: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -674.196949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.196949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.196949 (E_RNA) where: Base-Base interactions energy: -445.699 where: short stacking energy: -198.327 Base-Backbone interact. energy: -0.450 local terms energy: -228.047769 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -431.797005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.797005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.797005 (E_RNA) where: Base-Base interactions energy: -246.449 where: short stacking energy: -121.831 Base-Backbone interact. energy: 0.886 local terms energy: -186.233328 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -438.982526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.982526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.982526 (E_RNA) where: Base-Base interactions energy: -251.577 where: short stacking energy: -124.024 Base-Backbone interact. energy: 0.116 local terms energy: -187.521862 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -26.776 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: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -255.844056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.844056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.844056 (E_RNA) where: Base-Base interactions energy: -96.908 where: short stacking energy: -68.557 Base-Backbone interact. energy: -0.685 local terms energy: -158.251476 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -1.543 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: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -231.835670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.835670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.835670 (E_RNA) where: Base-Base interactions energy: -83.990 where: short stacking energy: -55.633 Base-Backbone interact. energy: -1.168 local terms energy: -146.678269 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: 6.932 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: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -984.865531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.865531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.865531 (E_RNA) where: Base-Base interactions energy: -688.191 where: short stacking energy: -302.497 Base-Backbone interact. energy: -0.330 local terms energy: -296.344545 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -97.382 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -859.451038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.451038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.451038 (E_RNA) where: Base-Base interactions energy: -574.104 where: short stacking energy: -245.736 Base-Backbone interact. energy: -0.719 local terms energy: -284.628003 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -81.119 Dist. restrs. and SS energy: 0.000 (S_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: -844.726845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.726845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.726845 (E_RNA) where: Base-Base interactions energy: -585.729 where: short stacking energy: -246.057 Base-Backbone interact. energy: -0.501 local terms energy: -258.497517 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -79.484 Dist. restrs. and SS energy: 0.000 (S_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: 270 Temperature: 1.050000 Total energy: -777.907907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.907907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.907907 (E_RNA) where: Base-Base interactions energy: -514.063 where: short stacking energy: -238.368 Base-Backbone interact. energy: -1.064 local terms energy: -262.780525 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -74.314 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: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -785.767191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.767191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.767191 (E_RNA) where: Base-Base interactions energy: -535.135 where: short stacking energy: -216.744 Base-Backbone interact. energy: 0.190 local terms energy: -250.822211 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -71.639 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: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -666.036810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.036810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.036810 (E_RNA) where: Base-Base interactions energy: -446.245 where: short stacking energy: -187.316 Base-Backbone interact. energy: -1.307 local terms energy: -218.484494 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -431.965470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.965470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.965470 (E_RNA) where: Base-Base interactions energy: -245.443 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.777 local terms energy: -185.746122 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -402.620850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.620850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.620850 (E_RNA) where: Base-Base interactions energy: -217.551 where: short stacking energy: -121.687 Base-Backbone interact. energy: -1.195 local terms energy: -183.874889 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -22.103 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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -227.458962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.458962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.458962 (E_RNA) where: Base-Base interactions energy: -78.160 where: short stacking energy: -73.544 Base-Backbone interact. energy: 1.444 local terms energy: -150.743244 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: 1.354 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: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -233.273244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.273244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.273244 (E_RNA) where: Base-Base interactions energy: -81.092 where: short stacking energy: -65.883 Base-Backbone interact. energy: 1.320 local terms energy: -153.501037 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: 1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -992.734838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.734838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.734838 (E_RNA) where: Base-Base interactions energy: -696.009 where: short stacking energy: -304.185 Base-Backbone interact. energy: -0.716 local terms energy: -296.009832 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -96.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -887.076565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.076565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.076565 (E_RNA) where: Base-Base interactions energy: -624.357 where: short stacking energy: -251.701 Base-Backbone interact. energy: -0.165 local terms energy: -262.554248 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -70.781 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: 271 Temperature: 1.000000 Total energy: -846.397003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.397003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.397003 (E_RNA) where: Base-Base interactions energy: -575.967 where: short stacking energy: -231.224 Base-Backbone interact. energy: -0.462 local terms energy: -269.968874 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -69.293 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: 271 Temperature: 1.050000 Total energy: -829.536775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.536775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.536775 (E_RNA) where: Base-Base interactions energy: -551.686 where: short stacking energy: -243.457 Base-Backbone interact. energy: -1.494 local terms energy: -276.356656 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -78.076 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: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -785.244076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.244076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.244076 (E_RNA) where: Base-Base interactions energy: -534.667 where: short stacking energy: -229.059 Base-Backbone interact. energy: 0.198 local terms energy: -250.775462 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -70.291 Dist. restrs. and SS energy: 0.000 (S_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: 271 Temperature: 1.150000 Total energy: -678.559641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.559641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.559641 (E_RNA) where: Base-Base interactions energy: -451.177 where: short stacking energy: -216.644 Base-Backbone interact. energy: -0.950 local terms energy: -226.432667 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -66.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -428.533990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.533990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.533990 (E_RNA) where: Base-Base interactions energy: -247.267 where: short stacking energy: -125.577 Base-Backbone interact. energy: 2.063 local terms energy: -183.330601 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -10.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -418.794592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.794592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.794592 (E_RNA) where: Base-Base interactions energy: -230.812 where: short stacking energy: -131.577 Base-Backbone interact. energy: -1.500 local terms energy: -186.482901 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -27.466 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: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -226.757970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.757970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.757970 (E_RNA) where: Base-Base interactions energy: -75.540 where: short stacking energy: -62.463 Base-Backbone interact. energy: -3.045 local terms energy: -148.172414 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: 0.406 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -255.876051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.876051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.876051 (E_RNA) where: Base-Base interactions energy: -121.755 where: short stacking energy: -75.208 Base-Backbone interact. energy: 2.006 local terms energy: -136.127834 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: 3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1001.460817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.460817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.460817 (E_RNA) where: Base-Base interactions energy: -695.196 where: short stacking energy: -308.699 Base-Backbone interact. energy: -0.038 local terms energy: -306.226840 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -61.647 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -97.881 Dist. restrs. and SS energy: 0.000 (S_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: 272 Temperature: 0.950000 Total energy: -885.645831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.645831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.645831 (E_RNA) where: Base-Base interactions energy: -616.559 where: short stacking energy: -239.394 Base-Backbone interact. energy: 1.968 local terms energy: -271.054526 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -61.106 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -70.509 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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -862.099684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.099684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.099684 (E_RNA) where: Base-Base interactions energy: -597.834 where: short stacking energy: -260.172 Base-Backbone interact. energy: 0.506 local terms energy: -264.772080 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -80.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -840.629074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.629074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.629074 (E_RNA) where: Base-Base interactions energy: -574.983 where: short stacking energy: -259.161 Base-Backbone interact. energy: -0.291 local terms energy: -265.355392 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -78.669 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: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -772.239061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.239061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.239061 (E_RNA) where: Base-Base interactions energy: -514.274 where: short stacking energy: -232.880 Base-Backbone interact. energy: -1.026 local terms energy: -256.938866 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -72.059 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -698.646735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.646735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.646735 (E_RNA) where: Base-Base interactions energy: -462.608 where: short stacking energy: -217.698 Base-Backbone interact. energy: -0.269 local terms energy: -235.769885 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -64.962 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: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -469.872187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.872187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.872187 (E_RNA) where: Base-Base interactions energy: -277.661 where: short stacking energy: -138.423 Base-Backbone interact. energy: -1.469 local terms energy: -190.742589 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -27.878 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -391.965940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.965940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.965940 (E_RNA) where: Base-Base interactions energy: -202.042 where: short stacking energy: -101.301 Base-Backbone interact. energy: -0.757 local terms energy: -189.167156 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -12.700 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: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -238.088008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.088008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.088008 (E_RNA) where: Base-Base interactions energy: -75.848 where: short stacking energy: -56.341 Base-Backbone interact. energy: -0.441 local terms energy: -161.799339 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: 0.320 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: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -226.581109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.581109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.581109 (E_RNA) where: Base-Base interactions energy: -98.521 where: short stacking energy: -65.296 Base-Backbone interact. energy: -2.960 local terms energy: -125.100622 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: 4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -991.496700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.496700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.496700 (E_RNA) where: Base-Base interactions energy: -681.533 where: short stacking energy: -293.935 Base-Backbone interact. energy: -1.011 local terms energy: -308.953196 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -99.059 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: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -882.233588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.233588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.233588 (E_RNA) where: Base-Base interactions energy: -596.158 where: short stacking energy: -253.791 Base-Backbone interact. energy: -0.359 local terms energy: -285.715931 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -72.938 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: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -869.727204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.727204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.727204 (E_RNA) where: Base-Base interactions energy: -596.000 where: short stacking energy: -245.633 Base-Backbone interact. energy: -1.356 local terms energy: -272.371232 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -77.536 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: 273 Temperature: 1.050000 Total energy: -807.672035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.672035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.672035 (E_RNA) where: Base-Base interactions energy: -538.879 where: short stacking energy: -240.285 Base-Backbone interact. energy: -0.046 local terms energy: -268.746832 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -78.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -743.136571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.136571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.136571 (E_RNA) where: Base-Base interactions energy: -483.171 where: short stacking energy: -214.701 Base-Backbone interact. energy: 0.549 local terms energy: -260.515178 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -62.929 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -700.615697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.615697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.615697 (E_RNA) where: Base-Base interactions energy: -472.501 where: short stacking energy: -227.065 Base-Backbone interact. energy: -2.098 local terms energy: -226.017315 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -67.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -485.019784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.019784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.019784 (E_RNA) where: Base-Base interactions energy: -287.297 where: short stacking energy: -147.264 Base-Backbone interact. energy: 1.284 local terms energy: -199.006536 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.000 (S_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: 273 Temperature: 1.250000 Total energy: -341.207045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.207045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.207045 (E_RNA) where: Base-Base interactions energy: -179.008 where: short stacking energy: -112.938 Base-Backbone interact. energy: -0.729 local terms energy: -161.469785 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -10.145 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: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -230.285787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.285787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.285787 (E_RNA) where: Base-Base interactions energy: -74.354 where: short stacking energy: -60.408 Base-Backbone interact. energy: 1.798 local terms energy: -157.729386 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -0.092 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: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -218.418203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.418203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.418203 (E_RNA) where: Base-Base interactions energy: -70.965 where: short stacking energy: -65.655 Base-Backbone interact. energy: 1.274 local terms energy: -148.726454 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -6.282 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: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -997.573864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.573864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.573864 (E_RNA) where: Base-Base interactions energy: -701.440 where: short stacking energy: -312.411 Base-Backbone interact. energy: -0.230 local terms energy: -295.903840 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -97.217 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: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -879.946399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.946399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.946399 (E_RNA) where: Base-Base interactions energy: -602.204 where: short stacking energy: -259.907 Base-Backbone interact. energy: -1.790 local terms energy: -275.952345 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -84.275 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: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -848.993820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.993820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.993820 (E_RNA) where: Base-Base interactions energy: -600.937 where: short stacking energy: -254.847 Base-Backbone interact. energy: 1.249 local terms energy: -249.305544 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -80.672 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: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -810.873207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.873207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.873207 (E_RNA) where: Base-Base interactions energy: -537.037 where: short stacking energy: -242.251 Base-Backbone interact. energy: -0.396 local terms energy: -273.440531 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -77.502 Dist. restrs. and SS energy: 0.000 (S_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: 274 Temperature: 1.100000 Total energy: -724.333055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.333055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.333055 (E_RNA) where: Base-Base interactions energy: -468.748 where: short stacking energy: -213.723 Base-Backbone interact. energy: 0.773 local terms energy: -256.357978 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -59.335 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: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -712.872588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.872588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.872588 (E_RNA) where: Base-Base interactions energy: -473.067 where: short stacking energy: -205.285 Base-Backbone interact. energy: -0.472 local terms energy: -239.333084 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -439.122770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.122770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.122770 (E_RNA) where: Base-Base interactions energy: -259.099 where: short stacking energy: -134.034 Base-Backbone interact. energy: -1.151 local terms energy: -178.872616 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_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: 274 Temperature: 1.250000 Total energy: -367.446590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.446590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.446590 (E_RNA) where: Base-Base interactions energy: -196.990 where: short stacking energy: -106.255 Base-Backbone interact. energy: -0.138 local terms energy: -170.319508 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -12.106 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: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -244.790021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.790021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.790021 (E_RNA) where: Base-Base interactions energy: -85.179 where: short stacking energy: -55.858 Base-Backbone interact. energy: -1.811 local terms energy: -157.800875 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: 5.739 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -208.748354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.748354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.748354 (E_RNA) where: Base-Base interactions energy: -65.308 where: short stacking energy: -51.006 Base-Backbone interact. energy: -0.877 local terms energy: -142.563493 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: 11.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1006.355551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.355551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.355551 (E_RNA) where: Base-Base interactions energy: -691.698 where: short stacking energy: -305.711 Base-Backbone interact. energy: -0.010 local terms energy: -314.647580 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -50.429 tors. eta vs tors. theta energy: -92.798 Dist. restrs. and SS energy: 0.000 (S_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: 275 Temperature: 0.950000 Total energy: -868.210162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.210162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.210162 (E_RNA) where: Base-Base interactions energy: -602.439 where: short stacking energy: -256.837 Base-Backbone interact. energy: -2.006 local terms energy: -263.765945 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -74.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -851.292143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.292143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.292143 (E_RNA) where: Base-Base interactions energy: -583.083 where: short stacking energy: -245.692 Base-Backbone interact. energy: -0.057 local terms energy: -268.151992 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -73.804 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: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -824.960347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.960347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.960347 (E_RNA) where: Base-Base interactions energy: -560.125 where: short stacking energy: -236.379 Base-Backbone interact. energy: -1.000 local terms energy: -263.835451 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -68.971 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: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -704.476688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.476688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.476688 (E_RNA) where: Base-Base interactions energy: -469.382 where: short stacking energy: -216.497 Base-Backbone interact. energy: -1.050 local terms energy: -234.045172 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -59.707 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: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -703.545557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.545557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.545557 (E_RNA) where: Base-Base interactions energy: -472.953 where: short stacking energy: -219.625 Base-Backbone interact. energy: -2.534 local terms energy: -228.058692 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -67.100 Dist. restrs. and SS energy: 0.000 (S_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: 275 Temperature: 1.200000 Total energy: -439.406255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.406255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.406255 (E_RNA) where: Base-Base interactions energy: -241.146 where: short stacking energy: -121.103 Base-Backbone interact. energy: 4.174 local terms energy: -202.434500 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -27.833 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -362.639518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.639518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.639518 (E_RNA) where: Base-Base interactions energy: -188.028 where: short stacking energy: -103.840 Base-Backbone interact. energy: -0.667 local terms energy: -173.944065 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -15.042 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: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -244.089138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.089138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.089138 (E_RNA) where: Base-Base interactions energy: -115.076 where: short stacking energy: -71.034 Base-Backbone interact. energy: -0.007 local terms energy: -129.006324 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: 7.344 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -244.740904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.740904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.740904 (E_RNA) where: Base-Base interactions energy: -112.067 where: short stacking energy: -78.469 Base-Backbone interact. energy: -1.083 local terms energy: -131.591265 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: 5.380 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: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -987.854978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.854978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.854978 (E_RNA) where: Base-Base interactions energy: -689.594 where: short stacking energy: -295.212 Base-Backbone interact. energy: -0.094 local terms energy: -298.166693 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -99.172 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: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -863.249657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.249657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.249657 (E_RNA) where: Base-Base interactions energy: -592.321 where: short stacking energy: -251.888 Base-Backbone interact. energy: -0.073 local terms energy: -270.855922 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -76.170 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -867.118336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.118336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.118336 (E_RNA) where: Base-Base interactions energy: -601.200 where: short stacking energy: -256.147 Base-Backbone interact. energy: -1.628 local terms energy: -264.290596 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -72.719 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: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -815.610954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.610954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.610954 (E_RNA) where: Base-Base interactions energy: -574.569 where: short stacking energy: -252.200 Base-Backbone interact. energy: -1.073 local terms energy: -239.968416 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -73.930 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -702.763507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.763507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.763507 (E_RNA) where: Base-Base interactions energy: -463.327 where: short stacking energy: -208.984 Base-Backbone interact. energy: -0.155 local terms energy: -239.280632 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -63.557 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -685.958769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.958769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.958769 (E_RNA) where: Base-Base interactions energy: -447.525 where: short stacking energy: -207.800 Base-Backbone interact. energy: -0.961 local terms energy: -237.472199 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -54.973 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -389.732190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.732190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.732190 (E_RNA) where: Base-Base interactions energy: -209.266 where: short stacking energy: -107.444 Base-Backbone interact. energy: 1.832 local terms energy: -182.298897 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -24.279 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: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -399.902066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.902066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.902066 (E_RNA) where: Base-Base interactions energy: -216.390 where: short stacking energy: -104.526 Base-Backbone interact. energy: -1.006 local terms energy: -182.506450 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -27.322 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -240.024143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.024143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.024143 (E_RNA) where: Base-Base interactions energy: -99.975 where: short stacking energy: -80.768 Base-Backbone interact. energy: -1.064 local terms energy: -138.985203 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -210.278429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.278429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.278429 (E_RNA) where: Base-Base interactions energy: -70.041 where: short stacking energy: -56.203 Base-Backbone interact. energy: -0.672 local terms energy: -139.565700 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: 2.904 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: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -986.651838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.651838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.651838 (E_RNA) where: Base-Base interactions energy: -683.329 where: short stacking energy: -296.390 Base-Backbone interact. energy: -0.011 local terms energy: -303.312158 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -42.851 tors. eta vs tors. theta energy: -92.045 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: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -895.214219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.214219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.214219 (E_RNA) where: Base-Base interactions energy: -612.730 where: short stacking energy: -264.340 Base-Backbone interact. energy: -0.940 local terms energy: -281.544260 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -65.939 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -76.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -839.492970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.492970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.492970 (E_RNA) where: Base-Base interactions energy: -577.818 where: short stacking energy: -239.083 Base-Backbone interact. energy: 0.094 local terms energy: -261.769806 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -73.375 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -832.906667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.906667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.906667 (E_RNA) where: Base-Base interactions energy: -569.987 where: short stacking energy: -244.183 Base-Backbone interact. energy: -1.335 local terms energy: -261.584116 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -63.385 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -72.409 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -726.125088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.125088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.125088 (E_RNA) where: Base-Base interactions energy: -481.966 where: short stacking energy: -204.295 Base-Backbone interact. energy: -1.731 local terms energy: -242.428387 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -57.312 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: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -715.660402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.660402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.660402 (E_RNA) where: Base-Base interactions energy: -483.390 where: short stacking energy: -228.052 Base-Backbone interact. energy: 4.493 local terms energy: -236.762719 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -62.082 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -380.320976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.320976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.320976 (E_RNA) where: Base-Base interactions energy: -194.936 where: short stacking energy: -124.721 Base-Backbone interact. energy: -0.248 local terms energy: -185.136617 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -30.673 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: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -400.181684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.181684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.181684 (E_RNA) where: Base-Base interactions energy: -231.566 where: short stacking energy: -103.005 Base-Backbone interact. energy: -2.732 local terms energy: -165.883878 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -13.751 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: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -233.075402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.075402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.075402 (E_RNA) where: Base-Base interactions energy: -91.973 where: short stacking energy: -69.215 Base-Backbone interact. energy: -0.578 local terms energy: -140.524682 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: 0.006 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: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -231.908832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.908832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.908832 (E_RNA) where: Base-Base interactions energy: -83.738 where: short stacking energy: -43.801 Base-Backbone interact. energy: 0.882 local terms energy: -149.053168 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: 11.677 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: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -978.142373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.142373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.142373 (E_RNA) where: Base-Base interactions energy: -674.433 where: short stacking energy: -291.469 Base-Backbone interact. energy: -0.047 local terms energy: -303.662218 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -93.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -883.954512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.954512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.954512 (E_RNA) where: Base-Base interactions energy: -599.356 where: short stacking energy: -255.406 Base-Backbone interact. energy: -1.451 local terms energy: -283.148072 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -80.966 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: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -848.482613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.482613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.482613 (E_RNA) where: Base-Base interactions energy: -584.700 where: short stacking energy: -247.772 Base-Backbone interact. energy: 0.839 local terms energy: -264.621248 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -57.002 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -76.211 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: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -825.928503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.928503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.928503 (E_RNA) where: Base-Base interactions energy: -567.240 where: short stacking energy: -273.817 Base-Backbone interact. energy: -0.527 local terms energy: -258.161557 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -78.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -758.112216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.112216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.112216 (E_RNA) where: Base-Base interactions energy: -516.582 where: short stacking energy: -243.089 Base-Backbone interact. energy: -0.288 local terms energy: -241.242049 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -72.901 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: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -706.731301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.731301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.731301 (E_RNA) where: Base-Base interactions energy: -467.696 where: short stacking energy: -235.406 Base-Backbone interact. energy: -0.077 local terms energy: -238.958375 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -65.401 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -383.038381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.038381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.038381 (E_RNA) where: Base-Base interactions energy: -215.874 where: short stacking energy: -135.629 Base-Backbone interact. energy: 0.389 local terms energy: -167.553348 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -18.578 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -388.854925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.854925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.854925 (E_RNA) where: Base-Base interactions energy: -217.420 where: short stacking energy: -99.417 Base-Backbone interact. energy: 1.647 local terms energy: -173.081133 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -24.447 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -258.060997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.060997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.060997 (E_RNA) where: Base-Base interactions energy: -110.469 where: short stacking energy: -67.671 Base-Backbone interact. energy: 0.682 local terms energy: -148.274559 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: 2.676 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: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -222.186252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.186252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.186252 (E_RNA) where: Base-Base interactions energy: -76.744 where: short stacking energy: -68.702 Base-Backbone interact. energy: 0.691 local terms energy: -146.133819 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -1.625 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: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -989.910003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.910003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.910003 (E_RNA) where: Base-Base interactions energy: -678.505 where: short stacking energy: -289.782 Base-Backbone interact. energy: -0.672 local terms energy: -310.733473 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -98.915 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: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -887.676357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.676357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.676357 (E_RNA) where: Base-Base interactions energy: -638.085 where: short stacking energy: -261.898 Base-Backbone interact. energy: -0.890 local terms energy: -248.701530 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -71.419 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: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -852.261306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.261306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.261306 (E_RNA) where: Base-Base interactions energy: -604.269 where: short stacking energy: -235.229 Base-Backbone interact. energy: -0.326 local terms energy: -247.666344 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -61.486 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -818.697363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.697363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.697363 (E_RNA) where: Base-Base interactions energy: -554.325 where: short stacking energy: -246.772 Base-Backbone interact. energy: -0.339 local terms energy: -264.032685 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -82.231 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -777.508706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.508706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.508706 (E_RNA) where: Base-Base interactions energy: -513.999 where: short stacking energy: -224.991 Base-Backbone interact. energy: -0.828 local terms energy: -262.681298 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -68.540 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: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -693.792632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.792632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.792632 (E_RNA) where: Base-Base interactions energy: -458.557 where: short stacking energy: -202.328 Base-Backbone interact. energy: -1.643 local terms energy: -233.593272 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -54.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -407.296765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.296765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.296765 (E_RNA) where: Base-Base interactions energy: -223.515 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.810 local terms energy: -182.971548 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -387.108009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.108009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.108009 (E_RNA) where: Base-Base interactions energy: -180.750 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.616 local terms energy: -205.742029 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -29.062 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: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -284.865250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.865250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.865250 (E_RNA) where: Base-Base interactions energy: -124.020 where: short stacking energy: -91.167 Base-Backbone interact. energy: -0.552 local terms energy: -160.293113 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -7.493 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -245.190070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.190070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.190070 (E_RNA) where: Base-Base interactions energy: -90.749 where: short stacking energy: -79.729 Base-Backbone interact. energy: -0.849 local terms energy: -153.591592 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -999.686787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.686787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.686787 (E_RNA) where: Base-Base interactions energy: -699.761 where: short stacking energy: -294.428 Base-Backbone interact. energy: -0.268 local terms energy: -299.657509 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -92.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -876.019800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.019800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.019800 (E_RNA) where: Base-Base interactions energy: -599.168 where: short stacking energy: -243.197 Base-Backbone interact. energy: -1.222 local terms energy: -275.629523 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -62.950 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -77.899 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: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -851.739213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.739213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.739213 (E_RNA) where: Base-Base interactions energy: -584.715 where: short stacking energy: -252.548 Base-Backbone interact. energy: -1.349 local terms energy: -265.675600 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -73.970 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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -799.968454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.968454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.968454 (E_RNA) where: Base-Base interactions energy: -526.596 where: short stacking energy: -250.573 Base-Backbone interact. energy: -0.564 local terms energy: -272.808388 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -77.312 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -803.166758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.166758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.166758 (E_RNA) where: Base-Base interactions energy: -541.574 where: short stacking energy: -243.683 Base-Backbone interact. energy: -0.704 local terms energy: -260.888761 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -79.077 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -694.738468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.738468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.738468 (E_RNA) where: Base-Base interactions energy: -470.402 where: short stacking energy: -197.804 Base-Backbone interact. energy: 2.194 local terms energy: -226.530078 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -378.126875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.126875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.126875 (E_RNA) where: Base-Base interactions energy: -216.907 where: short stacking energy: -125.351 Base-Backbone interact. energy: 2.788 local terms energy: -164.008621 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -11.588 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -364.716858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.716858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.716858 (E_RNA) where: Base-Base interactions energy: -192.096 where: short stacking energy: -105.565 Base-Backbone interact. energy: -1.580 local terms energy: -171.041270 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -9.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -272.917433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.917433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.917433 (E_RNA) where: Base-Base interactions energy: -121.638 where: short stacking energy: -78.681 Base-Backbone interact. energy: 0.274 local terms energy: -151.553382 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_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: 280 Temperature: 1.350000 Total energy: -223.906204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.906204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.906204 (E_RNA) where: Base-Base interactions energy: -93.620 where: short stacking energy: -75.588 Base-Backbone interact. energy: 2.702 local terms energy: -132.987419 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: 0.025 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: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -989.750835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.750835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.750835 (E_RNA) where: Base-Base interactions energy: -688.267 where: short stacking energy: -291.841 Base-Backbone interact. energy: -0.062 local terms energy: -301.422683 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -69.932 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -92.860 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -861.554044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.554044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.554044 (E_RNA) where: Base-Base interactions energy: -607.346 where: short stacking energy: -241.169 Base-Backbone interact. energy: -0.657 local terms energy: -253.550285 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -68.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -851.704560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.704560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.704560 (E_RNA) where: Base-Base interactions energy: -588.444 where: short stacking energy: -247.322 Base-Backbone interact. energy: 2.651 local terms energy: -265.911992 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -80.253 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -815.385222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.385222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.385222 (E_RNA) where: Base-Base interactions energy: -553.903 where: short stacking energy: -258.402 Base-Backbone interact. energy: -0.248 local terms energy: -261.233675 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -83.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -779.867498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.867498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.867498 (E_RNA) where: Base-Base interactions energy: -521.587 where: short stacking energy: -235.545 Base-Backbone interact. energy: -0.603 local terms energy: -257.678004 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -70.121 Dist. restrs. and SS energy: 0.000 (S_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: 281 Temperature: 1.150000 Total energy: -684.201386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.201386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.201386 (E_RNA) where: Base-Base interactions energy: -446.510 where: short stacking energy: -197.145 Base-Backbone interact. energy: -1.262 local terms energy: -236.429994 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -59.312 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: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -379.631440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.631440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.631440 (E_RNA) where: Base-Base interactions energy: -189.630 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.451 local terms energy: -189.550534 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -25.029 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: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -340.994586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.994586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.994586 (E_RNA) where: Base-Base interactions energy: -196.430 where: short stacking energy: -96.713 Base-Backbone interact. energy: -0.481 local terms energy: -144.083451 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -5.157 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: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -304.651534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.651534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.651534 (E_RNA) where: Base-Base interactions energy: -163.133 where: short stacking energy: -85.470 Base-Backbone interact. energy: 3.011 local terms energy: -144.529326 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.000 (S_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: 281 Temperature: 1.350000 Total energy: -215.071478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.071478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.071478 (E_RNA) where: Base-Base interactions energy: -90.271 where: short stacking energy: -50.885 Base-Backbone interact. energy: -0.023 local terms energy: -124.777273 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: 13.770 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: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -990.201612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.201612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.201612 (E_RNA) where: Base-Base interactions energy: -687.301 where: short stacking energy: -284.624 Base-Backbone interact. energy: 1.852 local terms energy: -304.751911 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -91.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -867.103783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.103783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.103783 (E_RNA) where: Base-Base interactions energy: -612.131 where: short stacking energy: -241.523 Base-Backbone interact. energy: -1.447 local terms energy: -253.525877 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -65.837 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: 282 Temperature: 1.000000 Total energy: -865.091534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.091534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.091534 (E_RNA) where: Base-Base interactions energy: -585.946 where: short stacking energy: -253.129 Base-Backbone interact. energy: -1.009 local terms energy: -278.136216 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -77.141 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -838.013664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.013664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.013664 (E_RNA) where: Base-Base interactions energy: -562.901 where: short stacking energy: -261.421 Base-Backbone interact. energy: -1.473 local terms energy: -273.639109 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -77.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -752.033173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.033173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.033173 (E_RNA) where: Base-Base interactions energy: -494.818 where: short stacking energy: -219.677 Base-Backbone interact. energy: -0.617 local terms energy: -256.598003 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -57.470 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -62.863 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: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -710.257645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.257645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.257645 (E_RNA) where: Base-Base interactions energy: -472.645 where: short stacking energy: -212.807 Base-Backbone interact. energy: -0.567 local terms energy: -237.045513 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -67.635 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -381.707869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.707869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.707869 (E_RNA) where: Base-Base interactions energy: -192.831 where: short stacking energy: -129.076 Base-Backbone interact. energy: 2.855 local terms energy: -191.731834 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -372.077302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.077302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.077302 (E_RNA) where: Base-Base interactions energy: -192.390 where: short stacking energy: -109.359 Base-Backbone interact. energy: -0.719 local terms energy: -178.968465 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -29.963 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: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -212.214914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.214914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.214914 (E_RNA) where: Base-Base interactions energy: -86.939 where: short stacking energy: -78.962 Base-Backbone interact. energy: 2.272 local terms energy: -127.548370 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: 14.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -268.727499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.727499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.727499 (E_RNA) where: Base-Base interactions energy: -132.698 where: short stacking energy: -89.812 Base-Backbone interact. energy: -1.082 local terms energy: -134.947465 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -15.007 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: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -996.538967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.538967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.538967 (E_RNA) where: Base-Base interactions energy: -703.833 where: short stacking energy: -308.601 Base-Backbone interact. energy: -0.761 local terms energy: -291.944283 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -94.911 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: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -888.768883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.768883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.768883 (E_RNA) where: Base-Base interactions energy: -604.947 where: short stacking energy: -263.871 Base-Backbone interact. energy: -0.864 local terms energy: -282.958667 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -79.193 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: 283 Temperature: 1.000000 Total energy: -859.355763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.355763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.355763 (E_RNA) where: Base-Base interactions energy: -598.125 where: short stacking energy: -236.055 Base-Backbone interact. energy: 1.053 local terms energy: -262.284060 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -46.304 tors. eta vs tors. theta energy: -71.681 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: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -823.104299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.104299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.104299 (E_RNA) where: Base-Base interactions energy: -565.719 where: short stacking energy: -246.436 Base-Backbone interact. energy: -0.451 local terms energy: -256.934040 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -65.010 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: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -758.904987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.904987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.904987 (E_RNA) where: Base-Base interactions energy: -519.667 where: short stacking energy: -221.777 Base-Backbone interact. energy: -0.403 local terms energy: -238.834905 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: 0.000 (S_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: 283 Temperature: 1.150000 Total energy: -699.751557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.751557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.751557 (E_RNA) where: Base-Base interactions energy: -461.206 where: short stacking energy: -204.113 Base-Backbone interact. energy: -1.493 local terms energy: -237.051939 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -66.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -361.226730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.226730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.226730 (E_RNA) where: Base-Base interactions energy: -180.858 where: short stacking energy: -108.134 Base-Backbone interact. energy: -1.874 local terms energy: -178.494980 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -17.770 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: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -321.083777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.083777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.083777 (E_RNA) where: Base-Base interactions energy: -150.691 where: short stacking energy: -79.782 Base-Backbone interact. energy: 0.026 local terms energy: -170.418667 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -7.494 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: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -246.610573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.610573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.610573 (E_RNA) where: Base-Base interactions energy: -93.348 where: short stacking energy: -73.158 Base-Backbone interact. energy: -0.650 local terms energy: -152.612575 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: 1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -213.054828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.054828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.054828 (E_RNA) where: Base-Base interactions energy: -76.068 where: short stacking energy: -63.119 Base-Backbone interact. energy: 4.886 local terms energy: -141.872695 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: 5.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -997.058545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.058545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.058545 (E_RNA) where: Base-Base interactions energy: -694.380 where: short stacking energy: -288.987 Base-Backbone interact. energy: -0.142 local terms energy: -302.536898 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -93.994 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -874.442013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.442013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.442013 (E_RNA) where: Base-Base interactions energy: -594.866 where: short stacking energy: -247.715 Base-Backbone interact. energy: -0.772 local terms energy: -278.803696 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -76.520 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -853.363178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.363178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.363178 (E_RNA) where: Base-Base interactions energy: -572.010 where: short stacking energy: -250.474 Base-Backbone interact. energy: -0.100 local terms energy: -281.253310 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -81.843 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: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -815.961808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.961808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.961808 (E_RNA) where: Base-Base interactions energy: -569.321 where: short stacking energy: -240.269 Base-Backbone interact. energy: -1.644 local terms energy: -244.997006 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -751.529617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.529617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.529617 (E_RNA) where: Base-Base interactions energy: -486.626 where: short stacking energy: -225.749 Base-Backbone interact. energy: -0.838 local terms energy: -264.065661 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -68.813 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: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -711.983562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.983562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.983562 (E_RNA) where: Base-Base interactions energy: -475.672 where: short stacking energy: -200.642 Base-Backbone interact. energy: -0.334 local terms energy: -235.978078 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -406.726534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.726534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.726534 (E_RNA) where: Base-Base interactions energy: -230.243 where: short stacking energy: -115.293 Base-Backbone interact. energy: -1.398 local terms energy: -175.085437 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -16.523 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: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -330.895209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.895209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.895209 (E_RNA) where: Base-Base interactions energy: -178.541 where: short stacking energy: -102.328 Base-Backbone interact. energy: 0.976 local terms energy: -153.329703 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -10.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -227.369809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.369809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.369809 (E_RNA) where: Base-Base interactions energy: -78.293 where: short stacking energy: -70.484 Base-Backbone interact. energy: -0.941 local terms energy: -148.135471 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_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: 284 Temperature: 1.350000 Total energy: -224.709971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.709971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.709971 (E_RNA) where: Base-Base interactions energy: -82.807 where: short stacking energy: -76.721 Base-Backbone interact. energy: 1.533 local terms energy: -143.435837 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: 9.060 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: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -983.561016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.561016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.561016 (E_RNA) where: Base-Base interactions energy: -689.639 where: short stacking energy: -296.449 Base-Backbone interact. energy: -0.021 local terms energy: -293.900537 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -87.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -882.169990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.169990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.169990 (E_RNA) where: Base-Base interactions energy: -598.737 where: short stacking energy: -264.312 Base-Backbone interact. energy: -1.590 local terms energy: -281.843304 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -76.567 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -868.403141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.403141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.403141 (E_RNA) where: Base-Base interactions energy: -589.321 where: short stacking energy: -273.491 Base-Backbone interact. energy: -0.015 local terms energy: -279.067083 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -86.120 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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -759.950920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.950920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.950920 (E_RNA) where: Base-Base interactions energy: -508.026 where: short stacking energy: -223.328 Base-Backbone interact. energy: -1.197 local terms energy: -250.727811 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -795.417704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.417704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.417704 (E_RNA) where: Base-Base interactions energy: -564.533 where: short stacking energy: -235.723 Base-Backbone interact. energy: -0.492 local terms energy: -230.392683 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -71.166 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -690.064274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.064274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.064274 (E_RNA) where: Base-Base interactions energy: -459.234 where: short stacking energy: -204.970 Base-Backbone interact. energy: -0.536 local terms energy: -230.294622 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -52.967 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: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -437.680317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.680317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.680317 (E_RNA) where: Base-Base interactions energy: -263.767 where: short stacking energy: -139.102 Base-Backbone interact. energy: -0.878 local terms energy: -173.035403 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -26.292 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: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -358.142571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.142571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.142571 (E_RNA) where: Base-Base interactions energy: -183.282 where: short stacking energy: -105.078 Base-Backbone interact. energy: -1.053 local terms energy: -173.807899 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -247.666429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.666429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.666429 (E_RNA) where: Base-Base interactions energy: -95.778 where: short stacking energy: -71.112 Base-Backbone interact. energy: 0.999 local terms energy: -152.887180 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -1.555 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -216.633358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.633358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.633358 (E_RNA) where: Base-Base interactions energy: -67.391 where: short stacking energy: -65.012 Base-Backbone interact. energy: -2.157 local terms energy: -147.084810 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: 5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -994.696114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.696114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.696114 (E_RNA) where: Base-Base interactions energy: -692.546 where: short stacking energy: -297.735 Base-Backbone interact. energy: -0.361 local terms energy: -301.789390 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -63.732 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -93.380 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -866.865768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.865768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.865768 (E_RNA) where: Base-Base interactions energy: -591.839 where: short stacking energy: -251.393 Base-Backbone interact. energy: -0.663 local terms energy: -274.363811 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -69.121 Dist. restrs. and SS energy: 0.000 (S_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: 286 Temperature: 1.000000 Total energy: -880.547115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.547115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.547115 (E_RNA) where: Base-Base interactions energy: -590.880 where: short stacking energy: -274.434 Base-Backbone interact. energy: -0.061 local terms energy: -289.606275 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -87.346 Dist. restrs. and SS energy: 0.000 (S_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: 286 Temperature: 1.050000 Total energy: -759.794828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.794828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.794828 (E_RNA) where: Base-Base interactions energy: -516.227 where: short stacking energy: -224.642 Base-Backbone interact. energy: 0.161 local terms energy: -243.729461 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -61.910 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: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -814.816032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.816032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.816032 (E_RNA) where: Base-Base interactions energy: -564.186 where: short stacking energy: -238.535 Base-Backbone interact. energy: 2.117 local terms energy: -252.747342 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -73.584 Dist. restrs. and SS energy: 0.000 (S_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: 286 Temperature: 1.150000 Total energy: -687.820237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.820237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.820237 (E_RNA) where: Base-Base interactions energy: -450.822 where: short stacking energy: -204.503 Base-Backbone interact. energy: -0.664 local terms energy: -236.334467 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -57.192 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -456.488787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.488787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.488787 (E_RNA) where: Base-Base interactions energy: -281.457 where: short stacking energy: -130.391 Base-Backbone interact. energy: -2.816 local terms energy: -172.216043 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -367.820732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.820732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.820732 (E_RNA) where: Base-Base interactions energy: -187.217 where: short stacking energy: -117.055 Base-Backbone interact. energy: 3.743 local terms energy: -184.345985 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -32.934 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: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -232.900663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.900663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.900663 (E_RNA) where: Base-Base interactions energy: -72.635 where: short stacking energy: -46.770 Base-Backbone interact. energy: -1.347 local terms energy: -158.919551 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -58.296 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: 7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -205.788739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.788739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.788739 (E_RNA) where: Base-Base interactions energy: -71.750 where: short stacking energy: -58.918 Base-Backbone interact. energy: 0.195 local terms energy: -134.233754 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: 6.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -992.743474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.743474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.743474 (E_RNA) where: Base-Base interactions energy: -695.189 where: short stacking energy: -293.259 Base-Backbone interact. energy: -0.250 local terms energy: -297.305226 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -88.022 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: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -905.148835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.148835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.148835 (E_RNA) where: Base-Base interactions energy: -618.739 where: short stacking energy: -279.021 Base-Backbone interact. energy: -0.232 local terms energy: -286.177341 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -88.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -856.700603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.700603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.700603 (E_RNA) where: Base-Base interactions energy: -575.744 where: short stacking energy: -250.017 Base-Backbone interact. energy: -0.459 local terms energy: -280.497316 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -79.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -822.574209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.574209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.574209 (E_RNA) where: Base-Base interactions energy: -562.785 where: short stacking energy: -236.360 Base-Backbone interact. energy: -0.965 local terms energy: -258.824105 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -65.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -747.290393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.290393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.290393 (E_RNA) where: Base-Base interactions energy: -501.904 where: short stacking energy: -218.867 Base-Backbone interact. energy: -0.679 local terms energy: -244.706920 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -64.806 Dist. restrs. and SS energy: 0.000 (S_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: 287 Temperature: 1.150000 Total energy: -678.636749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.636749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.636749 (E_RNA) where: Base-Base interactions energy: -456.223 where: short stacking energy: -188.819 Base-Backbone interact. energy: -1.911 local terms energy: -220.502892 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -53.967 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: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -442.264654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.264654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.264654 (E_RNA) where: Base-Base interactions energy: -261.560 where: short stacking energy: -124.547 Base-Backbone interact. energy: 3.223 local terms energy: -183.927461 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -19.964 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -333.378559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.378559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.378559 (E_RNA) where: Base-Base interactions energy: -158.499 where: short stacking energy: -86.842 Base-Backbone interact. energy: 2.662 local terms energy: -177.541535 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -229.870661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.870661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.870661 (E_RNA) where: Base-Base interactions energy: -78.859 where: short stacking energy: -70.342 Base-Backbone interact. energy: 0.271 local terms energy: -151.282409 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: 0.780 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: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -240.218775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.218775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.218775 (E_RNA) where: Base-Base interactions energy: -88.182 where: short stacking energy: -68.633 Base-Backbone interact. energy: 1.155 local terms energy: -153.191215 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: 7.842 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: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -987.146347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.146347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.146347 (E_RNA) where: Base-Base interactions energy: -679.433 where: short stacking energy: -291.888 Base-Backbone interact. energy: -0.356 local terms energy: -307.357524 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -91.944 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: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -879.712767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.712767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.712767 (E_RNA) where: Base-Base interactions energy: -603.175 where: short stacking energy: -262.923 Base-Backbone interact. energy: -0.244 local terms energy: -276.293265 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -83.556 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -814.920366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.920366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.920366 (E_RNA) where: Base-Base interactions energy: -549.309 where: short stacking energy: -246.149 Base-Backbone interact. energy: -0.466 local terms energy: -265.145262 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -71.396 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: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -840.791525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.791525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.791525 (E_RNA) where: Base-Base interactions energy: -579.447 where: short stacking energy: -242.894 Base-Backbone interact. energy: -2.584 local terms energy: -258.760061 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -78.330 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -785.076260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.076260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.076260 (E_RNA) where: Base-Base interactions energy: -518.799 where: short stacking energy: -219.447 Base-Backbone interact. energy: -0.494 local terms energy: -265.783328 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -69.194 Dist. restrs. and SS energy: 0.000 (S_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: 288 Temperature: 1.150000 Total energy: -712.652981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.652981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.652981 (E_RNA) where: Base-Base interactions energy: -479.554 where: short stacking energy: -221.468 Base-Backbone interact. energy: -1.106 local terms energy: -231.992647 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -60.039 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: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -370.092347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.092347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.092347 (E_RNA) where: Base-Base interactions energy: -212.870 where: short stacking energy: -129.708 Base-Backbone interact. energy: 0.174 local terms energy: -157.396836 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -14.150 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -364.957515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.957515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.957515 (E_RNA) where: Base-Base interactions energy: -206.362 where: short stacking energy: -117.441 Base-Backbone interact. energy: -1.157 local terms energy: -157.439322 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -22.017 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: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -231.467278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.467278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.467278 (E_RNA) where: Base-Base interactions energy: -84.471 where: short stacking energy: -66.485 Base-Backbone interact. energy: 1.286 local terms energy: -148.281995 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: 7.845 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: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -231.538840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.538840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.538840 (E_RNA) where: Base-Base interactions energy: -99.712 where: short stacking energy: -69.958 Base-Backbone interact. energy: 1.518 local terms energy: -133.344807 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: 4.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -993.345504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.345504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.345504 (E_RNA) where: Base-Base interactions energy: -693.483 where: short stacking energy: -287.163 Base-Backbone interact. energy: 0.161 local terms energy: -300.023725 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -62.333 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -91.819 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: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -894.644693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.644693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.644693 (E_RNA) where: Base-Base interactions energy: -610.452 where: short stacking energy: -271.352 Base-Backbone interact. energy: -0.568 local terms energy: -283.624616 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -83.789 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: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -828.044414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.044414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.044414 (E_RNA) where: Base-Base interactions energy: -577.891 where: short stacking energy: -238.300 Base-Backbone interact. energy: 1.215 local terms energy: -251.367957 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -68.174 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -843.519901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.519901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.519901 (E_RNA) where: Base-Base interactions energy: -591.035 where: short stacking energy: -267.758 Base-Backbone interact. energy: -1.057 local terms energy: -251.427428 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -74.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -772.588948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.588948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.588948 (E_RNA) where: Base-Base interactions energy: -524.900 where: short stacking energy: -244.944 Base-Backbone interact. energy: -0.655 local terms energy: -247.033584 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -73.145 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: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -715.416693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.416693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.416693 (E_RNA) where: Base-Base interactions energy: -463.448 where: short stacking energy: -213.131 Base-Backbone interact. energy: -0.735 local terms energy: -251.233857 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -66.361 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: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -381.834654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.834654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.834654 (E_RNA) where: Base-Base interactions energy: -196.722 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.936 local terms energy: -184.176516 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -22.177 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: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -337.035380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.035380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.035380 (E_RNA) where: Base-Base interactions energy: -152.025 where: short stacking energy: -81.203 Base-Backbone interact. energy: -2.473 local terms energy: -182.537375 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -11.527 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: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -231.198717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.198717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.198717 (E_RNA) where: Base-Base interactions energy: -98.426 where: short stacking energy: -66.165 Base-Backbone interact. energy: 1.607 local terms energy: -134.379706 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: 15.697 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: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -227.128586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.128586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.128586 (E_RNA) where: Base-Base interactions energy: -74.016 where: short stacking energy: -70.852 Base-Backbone interact. energy: -0.482 local terms energy: -152.630819 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -994.286560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.286560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.286560 (E_RNA) where: Base-Base interactions energy: -698.128 where: short stacking energy: -290.992 Base-Backbone interact. energy: -0.215 local terms energy: -295.944406 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -89.610 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: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -894.417551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.417551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.417551 (E_RNA) where: Base-Base interactions energy: -615.036 where: short stacking energy: -260.812 Base-Backbone interact. energy: -0.585 local terms energy: -278.796770 where: bonds (distance) C4'-P energy: -53.083 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -75.849 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -842.758960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.758960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.758960 (E_RNA) where: Base-Base interactions energy: -591.938 where: short stacking energy: -247.528 Base-Backbone interact. energy: 1.646 local terms energy: -252.467239 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -73.562 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: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -838.217151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.217151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.217151 (E_RNA) where: Base-Base interactions energy: -560.638 where: short stacking energy: -233.434 Base-Backbone interact. energy: -0.063 local terms energy: -277.516549 where: bonds (distance) C4'-P energy: -55.958 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -76.703 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: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -794.464625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.464625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.464625 (E_RNA) where: Base-Base interactions energy: -552.800 where: short stacking energy: -239.247 Base-Backbone interact. energy: -0.845 local terms energy: -240.819878 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -71.196 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -720.556219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.556219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.556219 (E_RNA) where: Base-Base interactions energy: -485.181 where: short stacking energy: -216.948 Base-Backbone interact. energy: -0.692 local terms energy: -234.682415 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -61.144 Dist. restrs. and SS energy: 0.000 (S_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: 290 Temperature: 1.200000 Total energy: -408.230586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.230586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.230586 (E_RNA) where: Base-Base interactions energy: -234.932 where: short stacking energy: -134.229 Base-Backbone interact. energy: -1.891 local terms energy: -171.407823 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -23.254 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: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -342.654781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.654781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.654781 (E_RNA) where: Base-Base interactions energy: -170.063 where: short stacking energy: -97.118 Base-Backbone interact. energy: 5.315 local terms energy: -177.906682 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -241.890180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.890180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.890180 (E_RNA) where: Base-Base interactions energy: -91.858 where: short stacking energy: -72.076 Base-Backbone interact. energy: 0.219 local terms energy: -150.250840 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.771 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: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -231.038825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.038825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.038825 (E_RNA) where: Base-Base interactions energy: -105.989 where: short stacking energy: -54.489 Base-Backbone interact. energy: 0.656 local terms energy: -125.705746 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: 8.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -995.623440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.623440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.623440 (E_RNA) where: Base-Base interactions energy: -699.221 where: short stacking energy: -298.558 Base-Backbone interact. energy: -0.200 local terms energy: -296.201636 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -92.391 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: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -912.750102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.750102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.750102 (E_RNA) where: Base-Base interactions energy: -631.638 where: short stacking energy: -270.020 Base-Backbone interact. energy: -0.441 local terms energy: -280.670828 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -79.142 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -847.540903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.540903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.540903 (E_RNA) where: Base-Base interactions energy: -590.171 where: short stacking energy: -246.327 Base-Backbone interact. energy: -1.710 local terms energy: -255.659047 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -72.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -850.936516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.936516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.936516 (E_RNA) where: Base-Base interactions energy: -591.951 where: short stacking energy: -253.029 Base-Backbone interact. energy: -0.252 local terms energy: -258.734045 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -77.551 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -828.413543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.413543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.413543 (E_RNA) where: Base-Base interactions energy: -576.472 where: short stacking energy: -246.932 Base-Backbone interact. energy: -0.109 local terms energy: -251.832997 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -56.791 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -74.624 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: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -718.589175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.589175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.589175 (E_RNA) where: Base-Base interactions energy: -472.821 where: short stacking energy: -197.156 Base-Backbone interact. energy: -1.169 local terms energy: -244.599432 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -61.906 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -379.265479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.265479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.265479 (E_RNA) where: Base-Base interactions energy: -216.170 where: short stacking energy: -113.150 Base-Backbone interact. energy: -0.716 local terms energy: -162.378883 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -14.904 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: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -348.951252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.951252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.951252 (E_RNA) where: Base-Base interactions energy: -184.098 where: short stacking energy: -113.072 Base-Backbone interact. energy: 2.602 local terms energy: -167.454660 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -19.593 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: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -254.585282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.585282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.585282 (E_RNA) where: Base-Base interactions energy: -131.924 where: short stacking energy: -88.545 Base-Backbone interact. energy: -0.739 local terms energy: -121.921499 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -2.455 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: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -252.722052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.722052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.722052 (E_RNA) where: Base-Base interactions energy: -134.597 where: short stacking energy: -70.870 Base-Backbone interact. energy: -2.220 local terms energy: -115.904695 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: 21.524 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: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -994.640989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.640989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.640989 (E_RNA) where: Base-Base interactions energy: -706.282 where: short stacking energy: -291.850 Base-Backbone interact. energy: -0.843 local terms energy: -287.516535 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -93.277 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: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -926.504919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.504919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.504919 (E_RNA) where: Base-Base interactions energy: -647.953 where: short stacking energy: -282.420 Base-Backbone interact. energy: -0.549 local terms energy: -278.003136 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -79.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -854.046819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.046819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.046819 (E_RNA) where: Base-Base interactions energy: -596.660 where: short stacking energy: -257.609 Base-Backbone interact. energy: -0.692 local terms energy: -256.695610 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -70.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -879.207479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.207479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.207479 (E_RNA) where: Base-Base interactions energy: -606.652 where: short stacking energy: -252.797 Base-Backbone interact. energy: -1.094 local terms energy: -271.461065 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -80.727 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: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -802.687698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.687698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.687698 (E_RNA) where: Base-Base interactions energy: -547.651 where: short stacking energy: -244.105 Base-Backbone interact. energy: -2.993 local terms energy: -252.043547 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -78.250 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: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -694.059685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.059685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.059685 (E_RNA) where: Base-Base interactions energy: -460.128 where: short stacking energy: -202.373 Base-Backbone interact. energy: -1.466 local terms energy: -232.465176 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: 0.000 (S_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: 292 Temperature: 1.200000 Total energy: -388.794261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.794261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.794261 (E_RNA) where: Base-Base interactions energy: -212.733 where: short stacking energy: -126.791 Base-Backbone interact. energy: -0.353 local terms energy: -175.708692 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -14.992 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: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -339.954781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.954781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.954781 (E_RNA) where: Base-Base interactions energy: -174.267 where: short stacking energy: -97.452 Base-Backbone interact. energy: -0.465 local terms energy: -165.222829 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -12.604 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -259.112622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.112622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.112622 (E_RNA) where: Base-Base interactions energy: -104.442 where: short stacking energy: -81.036 Base-Backbone interact. energy: -0.753 local terms energy: -153.917243 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: 7.432 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -222.306169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.306169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.306169 (E_RNA) where: Base-Base interactions energy: -82.252 where: short stacking energy: -64.827 Base-Backbone interact. energy: -0.985 local terms energy: -139.069602 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: 6.651 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: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -978.729489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.729489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.729489 (E_RNA) where: Base-Base interactions energy: -673.093 where: short stacking energy: -278.758 Base-Backbone interact. energy: -0.504 local terms energy: -305.132987 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -90.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -902.254621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.254621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.254621 (E_RNA) where: Base-Base interactions energy: -625.465 where: short stacking energy: -284.439 Base-Backbone interact. energy: 1.331 local terms energy: -278.121203 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -61.646 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -82.738 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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -850.659230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.659230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.659230 (E_RNA) where: Base-Base interactions energy: -588.081 where: short stacking energy: -252.026 Base-Backbone interact. energy: 3.569 local terms energy: -266.147327 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -75.313 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: 293 Temperature: 1.050000 Total energy: -877.347387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.347387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.347387 (E_RNA) where: Base-Base interactions energy: -595.854 where: short stacking energy: -255.143 Base-Backbone interact. energy: -0.335 local terms energy: -281.157754 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -86.910 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -796.107264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.107264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.107264 (E_RNA) where: Base-Base interactions energy: -547.960 where: short stacking energy: -246.981 Base-Backbone interact. energy: -0.192 local terms energy: -247.955640 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -74.263 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: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -730.728181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.728181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.728181 (E_RNA) where: Base-Base interactions energy: -484.801 where: short stacking energy: -215.192 Base-Backbone interact. energy: -0.882 local terms energy: -245.045710 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -64.219 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: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -400.825509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.825509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.825509 (E_RNA) where: Base-Base interactions energy: -219.637 where: short stacking energy: -114.850 Base-Backbone interact. energy: -0.188 local terms energy: -181.000914 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_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: 293 Temperature: 1.250000 Total energy: -358.701710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.701710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.701710 (E_RNA) where: Base-Base interactions energy: -185.453 where: short stacking energy: -106.794 Base-Backbone interact. energy: -0.694 local terms energy: -172.554580 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -17.631 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -271.213965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.213965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.213965 (E_RNA) where: Base-Base interactions energy: -111.375 where: short stacking energy: -74.498 Base-Backbone interact. energy: -0.795 local terms energy: -159.043713 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -4.238 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: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -215.677340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.677340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.677340 (E_RNA) where: Base-Base interactions energy: -71.390 where: short stacking energy: -72.334 Base-Backbone interact. energy: -1.271 local terms energy: -143.016369 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: 10.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1000.791928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.791928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.791928 (E_RNA) where: Base-Base interactions energy: -695.785 where: short stacking energy: -296.386 Base-Backbone interact. energy: -0.005 local terms energy: -305.002201 where: bonds (distance) C4'-P energy: -57.888 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -93.451 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -911.204046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.204046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.204046 (E_RNA) where: Base-Base interactions energy: -631.506 where: short stacking energy: -285.906 Base-Backbone interact. energy: -2.537 local terms energy: -277.161089 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -61.958 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -77.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -886.904674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.904674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.904674 (E_RNA) where: Base-Base interactions energy: -608.658 where: short stacking energy: -263.985 Base-Backbone interact. energy: -0.638 local terms energy: -277.608999 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -82.780 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: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -830.675566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.675566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.675566 (E_RNA) where: Base-Base interactions energy: -566.115 where: short stacking energy: -236.407 Base-Backbone interact. energy: -0.623 local terms energy: -263.936945 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -73.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -797.483082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.483082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.483082 (E_RNA) where: Base-Base interactions energy: -547.293 where: short stacking energy: -228.598 Base-Backbone interact. energy: -0.242 local terms energy: -249.948260 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -74.419 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: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -732.758637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.758637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.758637 (E_RNA) where: Base-Base interactions energy: -474.822 where: short stacking energy: -205.885 Base-Backbone interact. energy: -0.136 local terms energy: -257.801080 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -61.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -373.318985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.318985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.318985 (E_RNA) where: Base-Base interactions energy: -187.465 where: short stacking energy: -92.154 Base-Backbone interact. energy: -1.169 local terms energy: -184.685006 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -10.901 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: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -339.833643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.833643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.833643 (E_RNA) where: Base-Base interactions energy: -185.172 where: short stacking energy: -103.162 Base-Backbone interact. energy: 1.858 local terms energy: -156.519152 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -11.610 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: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -264.563850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.563850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.563850 (E_RNA) where: Base-Base interactions energy: -112.992 where: short stacking energy: -87.325 Base-Backbone interact. energy: 0.320 local terms energy: -151.892224 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: 0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -216.107553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.107553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.107553 (E_RNA) where: Base-Base interactions energy: -56.242 where: short stacking energy: -54.558 Base-Backbone interact. energy: 1.538 local terms energy: -161.403711 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -2.695 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -995.509307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.509307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.509307 (E_RNA) where: Base-Base interactions energy: -694.388 where: short stacking energy: -303.793 Base-Backbone interact. energy: -1.032 local terms energy: -300.089509 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -94.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -920.128692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.128692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.128692 (E_RNA) where: Base-Base interactions energy: -640.153 where: short stacking energy: -279.064 Base-Backbone interact. energy: -0.505 local terms energy: -279.470994 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -82.781 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -868.211127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.211127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.211127 (E_RNA) where: Base-Base interactions energy: -588.002 where: short stacking energy: -238.853 Base-Backbone interact. energy: -0.800 local terms energy: -279.408457 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -78.408 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: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -805.605963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.605963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.605963 (E_RNA) where: Base-Base interactions energy: -542.730 where: short stacking energy: -231.378 Base-Backbone interact. energy: -0.204 local terms energy: -262.671979 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -74.322 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -819.671413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.671413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.671413 (E_RNA) where: Base-Base interactions energy: -565.036 where: short stacking energy: -235.705 Base-Backbone interact. energy: -1.110 local terms energy: -253.525480 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -72.686 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: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -726.640442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.640442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.640442 (E_RNA) where: Base-Base interactions energy: -492.180 where: short stacking energy: -219.305 Base-Backbone interact. energy: 0.691 local terms energy: -235.151867 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -63.901 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: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -380.898973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.898973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.898973 (E_RNA) where: Base-Base interactions energy: -175.468 where: short stacking energy: -93.088 Base-Backbone interact. energy: -0.197 local terms energy: -205.234398 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -24.872 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: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -265.941688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.941688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.941688 (E_RNA) where: Base-Base interactions energy: -95.269 where: short stacking energy: -75.030 Base-Backbone interact. energy: -0.950 local terms energy: -169.722465 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: 0.610 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: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -348.257681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.257681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.257681 (E_RNA) where: Base-Base interactions energy: -172.941 where: short stacking energy: -98.853 Base-Backbone interact. energy: -0.902 local terms energy: -174.414811 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -15.737 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: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -210.673894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.673894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.673894 (E_RNA) where: Base-Base interactions energy: -68.225 where: short stacking energy: -45.225 Base-Backbone interact. energy: -0.917 local terms energy: -141.532836 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: 10.253 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: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -995.880540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.880540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.880540 (E_RNA) where: Base-Base interactions energy: -688.194 where: short stacking energy: -293.527 Base-Backbone interact. energy: -0.156 local terms energy: -307.530861 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -65.752 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -93.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -921.756964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.756964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.756964 (E_RNA) where: Base-Base interactions energy: -631.911 where: short stacking energy: -276.088 Base-Backbone interact. energy: -0.103 local terms energy: -289.742285 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -82.152 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: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -876.428586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.428586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.428586 (E_RNA) where: Base-Base interactions energy: -598.937 where: short stacking energy: -268.835 Base-Backbone interact. energy: -0.502 local terms energy: -276.989927 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -84.551 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: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -848.322461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.322461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.322461 (E_RNA) where: Base-Base interactions energy: -603.801 where: short stacking energy: -260.561 Base-Backbone interact. energy: 0.198 local terms energy: -244.719134 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -81.565 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: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -823.142083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.142083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.142083 (E_RNA) where: Base-Base interactions energy: -573.840 where: short stacking energy: -231.467 Base-Backbone interact. energy: -1.679 local terms energy: -247.622548 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -70.474 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: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -729.857123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.857123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.857123 (E_RNA) where: Base-Base interactions energy: -476.118 where: short stacking energy: -222.127 Base-Backbone interact. energy: -0.586 local terms energy: -253.152439 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -66.110 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: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -400.764376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.764376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.764376 (E_RNA) where: Base-Base interactions energy: -192.722 where: short stacking energy: -114.492 Base-Backbone interact. energy: 0.578 local terms energy: -208.619690 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -23.290 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: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -274.167767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.167767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.167767 (E_RNA) where: Base-Base interactions energy: -119.599 where: short stacking energy: -74.070 Base-Backbone interact. energy: -0.875 local terms energy: -153.693691 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -5.235 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: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -246.622587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.622587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.622587 (E_RNA) where: Base-Base interactions energy: -95.739 where: short stacking energy: -78.226 Base-Backbone interact. energy: -2.119 local terms energy: -148.764731 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -303.428848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.428848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.428848 (E_RNA) where: Base-Base interactions energy: -150.828 where: short stacking energy: -77.189 Base-Backbone interact. energy: -1.345 local terms energy: -151.256366 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -1.019 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: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1005.081108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.081108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.081108 (E_RNA) where: Base-Base interactions energy: -690.852 where: short stacking energy: -291.773 Base-Backbone interact. energy: 0.632 local terms energy: -314.861305 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -59.777 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -92.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -922.193662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.193662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.193662 (E_RNA) where: Base-Base interactions energy: -645.518 where: short stacking energy: -282.067 Base-Backbone interact. energy: 0.970 local terms energy: -277.645056 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -84.426 Dist. restrs. and SS energy: 0.000 (S_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: 297 Temperature: 1.000000 Total energy: -883.631873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.631873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.631873 (E_RNA) where: Base-Base interactions energy: -583.351 where: short stacking energy: -250.979 Base-Backbone interact. energy: -3.283 local terms energy: -296.997318 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -59.469 flat angles C4'-P-C4' energy: -61.465 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -89.096 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: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -854.924361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.924361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.924361 (E_RNA) where: Base-Base interactions energy: -601.795 where: short stacking energy: -234.804 Base-Backbone interact. energy: -0.609 local terms energy: -252.519723 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -76.081 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -853.177450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.177450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.177450 (E_RNA) where: Base-Base interactions energy: -587.222 where: short stacking energy: -254.602 Base-Backbone interact. energy: 1.417 local terms energy: -267.371518 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -84.993 Dist. restrs. and SS energy: 0.000 (S_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: 297 Temperature: 1.150000 Total energy: -705.765625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.765625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.765625 (E_RNA) where: Base-Base interactions energy: -478.155 where: short stacking energy: -209.633 Base-Backbone interact. energy: -0.377 local terms energy: -227.234254 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -59.961 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -436.029038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.029038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.029038 (E_RNA) where: Base-Base interactions energy: -248.561 where: short stacking energy: -116.924 Base-Backbone interact. energy: -0.857 local terms energy: -186.610687 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -20.888 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: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -328.943020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.943020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.943020 (E_RNA) where: Base-Base interactions energy: -154.116 where: short stacking energy: -106.928 Base-Backbone interact. energy: 0.724 local terms energy: -175.550989 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -19.396 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: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -237.838936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.838936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.838936 (E_RNA) where: Base-Base interactions energy: -95.197 where: short stacking energy: -82.980 Base-Backbone interact. energy: -1.110 local terms energy: -141.531569 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: 0.611 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: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -312.904003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.904003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.904003 (E_RNA) where: Base-Base interactions energy: -162.182 where: short stacking energy: -82.272 Base-Backbone interact. energy: 0.092 local terms energy: -150.814483 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -5.826 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: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -981.930660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.930660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.930660 (E_RNA) where: Base-Base interactions energy: -674.639 where: short stacking energy: -285.966 Base-Backbone interact. energy: -0.724 local terms energy: -306.567421 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -93.282 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: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -931.038170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.038170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.038170 (E_RNA) where: Base-Base interactions energy: -656.550 where: short stacking energy: -288.010 Base-Backbone interact. energy: -0.495 local terms energy: -273.992805 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -88.189 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: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -890.969329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.969329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.969329 (E_RNA) where: Base-Base interactions energy: -615.748 where: short stacking energy: -264.437 Base-Backbone interact. energy: -0.801 local terms energy: -274.420971 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -44.050 tors. eta vs tors. theta energy: -87.822 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: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -829.690315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.690315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.690315 (E_RNA) where: Base-Base interactions energy: -578.865 where: short stacking energy: -228.916 Base-Backbone interact. energy: -1.109 local terms energy: -249.715737 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -70.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -848.227857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.227857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.227857 (E_RNA) where: Base-Base interactions energy: -594.031 where: short stacking energy: -264.785 Base-Backbone interact. energy: -0.173 local terms energy: -254.023299 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -78.775 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: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -721.733512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.733512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.733512 (E_RNA) where: Base-Base interactions energy: -493.164 where: short stacking energy: -200.633 Base-Backbone interact. energy: -0.643 local terms energy: -227.926652 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -54.894 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: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -436.986987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.986987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.986987 (E_RNA) where: Base-Base interactions energy: -254.772 where: short stacking energy: -145.150 Base-Backbone interact. energy: -1.927 local terms energy: -180.287448 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.000 (S_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: 298 Temperature: 1.250000 Total energy: -337.705093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.705093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.705093 (E_RNA) where: Base-Base interactions energy: -167.898 where: short stacking energy: -94.054 Base-Backbone interact. energy: 0.042 local terms energy: -169.849261 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -5.160 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: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -336.335418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.335418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.335418 (E_RNA) where: Base-Base interactions energy: -175.394 where: short stacking energy: -99.359 Base-Backbone interact. energy: 0.931 local terms energy: -161.872295 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -213.503795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.503795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.503795 (E_RNA) where: Base-Base interactions energy: -67.912 where: short stacking energy: -59.329 Base-Backbone interact. energy: 0.448 local terms energy: -146.039783 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: 8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -986.966578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.966578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.966578 (E_RNA) where: Base-Base interactions energy: -689.179 where: short stacking energy: -297.201 Base-Backbone interact. energy: -0.454 local terms energy: -297.333749 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -64.649 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -91.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -939.306319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.306319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.306319 (E_RNA) where: Base-Base interactions energy: -644.969 where: short stacking energy: -272.488 Base-Backbone interact. energy: -0.054 local terms energy: -294.283316 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -60.908 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -79.584 Dist. restrs. and SS energy: 0.000 (S_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: 299 Temperature: 1.000000 Total energy: -891.190615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.190615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.190615 (E_RNA) where: Base-Base interactions energy: -624.311 where: short stacking energy: -266.713 Base-Backbone interact. energy: -1.042 local terms energy: -265.837257 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -89.345 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: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -836.062772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.062772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.062772 (E_RNA) where: Base-Base interactions energy: -570.362 where: short stacking energy: -232.000 Base-Backbone interact. energy: 0.212 local terms energy: -265.913083 where: bonds (distance) C4'-P energy: -57.135 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -67.313 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: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -838.163577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.163577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.163577 (E_RNA) where: Base-Base interactions energy: -571.325 where: short stacking energy: -255.280 Base-Backbone interact. energy: -1.086 local terms energy: -265.752026 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -80.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -714.675782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.675782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.675782 (E_RNA) where: Base-Base interactions energy: -473.611 where: short stacking energy: -225.676 Base-Backbone interact. energy: -0.391 local terms energy: -240.673593 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -63.153 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -465.944866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.944866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.944866 (E_RNA) where: Base-Base interactions energy: -280.791 where: short stacking energy: -138.368 Base-Backbone interact. energy: -1.320 local terms energy: -183.833353 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -27.624 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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -335.572628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.572628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.572628 (E_RNA) where: Base-Base interactions energy: -176.659 where: short stacking energy: -95.760 Base-Backbone interact. energy: -1.501 local terms energy: -157.412148 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -1.728 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: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -326.826704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.826704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.826704 (E_RNA) where: Base-Base interactions energy: -168.298 where: short stacking energy: -87.928 Base-Backbone interact. energy: -0.700 local terms energy: -157.828839 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -10.459 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: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -217.891124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.891124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.891124 (E_RNA) where: Base-Base interactions energy: -91.493 where: short stacking energy: -70.347 Base-Backbone interact. energy: -0.573 local terms energy: -125.825056 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: 3.098 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -992.852385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.852385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.852385 (E_RNA) where: Base-Base interactions energy: -686.882 where: short stacking energy: -287.149 Base-Backbone interact. energy: -0.031 local terms energy: -305.938981 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -65.568 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -92.807 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -938.283284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.283284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.283284 (E_RNA) where: Base-Base interactions energy: -660.726 where: short stacking energy: -270.505 Base-Backbone interact. energy: -0.155 local terms energy: -277.402207 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -85.199 Dist. restrs. and SS energy: 0.000 (S_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: 300 Temperature: 1.000000 Total energy: -883.749172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.749172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.749172 (E_RNA) where: Base-Base interactions energy: -603.569 where: short stacking energy: -257.669 Base-Backbone interact. energy: 1.072 local terms energy: -281.252694 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -84.456 Dist. restrs. and SS energy: 0.000 (S_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: 300 Temperature: 1.050000 Total energy: -835.325166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.325166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.325166 (E_RNA) where: Base-Base interactions energy: -575.155 where: short stacking energy: -233.847 Base-Backbone interact. energy: 1.904 local terms energy: -262.073296 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -73.323 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: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -824.064871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.064871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.064871 (E_RNA) where: Base-Base interactions energy: -567.740 where: short stacking energy: -240.239 Base-Backbone interact. energy: -1.572 local terms energy: -254.752795 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: 0.000 (S_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: 300 Temperature: 1.150000 Total energy: -686.816381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.816381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.816381 (E_RNA) where: Base-Base interactions energy: -470.448 where: short stacking energy: -205.312 Base-Backbone interact. energy: -1.816 local terms energy: -214.552366 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -412.639299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.639299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.639299 (E_RNA) where: Base-Base interactions energy: -229.932 where: short stacking energy: -136.477 Base-Backbone interact. energy: -2.324 local terms energy: -180.383661 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -16.619 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -308.376608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.376608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.376608 (E_RNA) where: Base-Base interactions energy: -136.638 where: short stacking energy: -81.108 Base-Backbone interact. energy: 0.621 local terms energy: -172.359758 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -21.082 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: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -336.311829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.311829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.311829 (E_RNA) where: Base-Base interactions energy: -170.416 where: short stacking energy: -79.755 Base-Backbone interact. energy: -2.885 local terms energy: -163.010534 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -8.411 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -206.774538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.774538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.774538 (E_RNA) where: Base-Base interactions energy: -63.933 where: short stacking energy: -59.736 Base-Backbone interact. energy: 2.791 local terms energy: -145.632487 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: 2.721 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: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -995.399588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.399588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.399588 (E_RNA) where: Base-Base interactions energy: -690.435 where: short stacking energy: -299.986 Base-Backbone interact. energy: -0.262 local terms energy: -304.702639 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -95.671 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: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -943.130952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.130952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.130952 (E_RNA) where: Base-Base interactions energy: -665.096 where: short stacking energy: -269.735 Base-Backbone interact. energy: -0.675 local terms energy: -277.359808 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -82.604 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: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -892.453791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.453791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.453791 (E_RNA) where: Base-Base interactions energy: -616.141 where: short stacking energy: -255.803 Base-Backbone interact. energy: -1.345 local terms energy: -274.968479 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -77.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -845.369398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.369398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.369398 (E_RNA) where: Base-Base interactions energy: -587.476 where: short stacking energy: -239.498 Base-Backbone interact. energy: -1.414 local terms energy: -256.478888 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -77.141 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: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -815.355829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.355829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.355829 (E_RNA) where: Base-Base interactions energy: -555.914 where: short stacking energy: -221.454 Base-Backbone interact. energy: -0.896 local terms energy: -258.546364 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -64.554 Dist. restrs. and SS energy: 0.000 (S_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: 301 Temperature: 1.150000 Total energy: -696.153729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.153729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.153729 (E_RNA) where: Base-Base interactions energy: -481.570 where: short stacking energy: -195.257 Base-Backbone interact. energy: 0.535 local terms energy: -215.118390 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -47.870 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: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -436.552846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.552846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.552846 (E_RNA) where: Base-Base interactions energy: -253.071 where: short stacking energy: -133.221 Base-Backbone interact. energy: -1.116 local terms energy: -182.365608 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -32.665 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: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -359.900816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.900816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.900816 (E_RNA) where: Base-Base interactions energy: -179.313 where: short stacking energy: -99.135 Base-Backbone interact. energy: 1.110 local terms energy: -181.698380 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -19.176 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -258.756638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.756638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.756638 (E_RNA) where: Base-Base interactions energy: -96.560 where: short stacking energy: -58.415 Base-Backbone interact. energy: -0.295 local terms energy: -161.901390 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -55.545 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: 5.796 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: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -221.009062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.009062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.009062 (E_RNA) where: Base-Base interactions energy: -64.681 where: short stacking energy: -59.887 Base-Backbone interact. energy: -1.288 local terms energy: -155.040895 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -2.591 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: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -991.569196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.569196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.569196 (E_RNA) where: Base-Base interactions energy: -675.056 where: short stacking energy: -294.904 Base-Backbone interact. energy: -0.188 local terms energy: -316.325585 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -94.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -926.266418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.266418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.266418 (E_RNA) where: Base-Base interactions energy: -648.345 where: short stacking energy: -274.974 Base-Backbone interact. energy: -0.687 local terms energy: -277.234735 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -85.277 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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -841.448993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.448993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.448993 (E_RNA) where: Base-Base interactions energy: -582.055 where: short stacking energy: -246.488 Base-Backbone interact. energy: -2.084 local terms energy: -257.310007 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -74.653 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: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -853.949732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.949732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.949732 (E_RNA) where: Base-Base interactions energy: -577.794 where: short stacking energy: -242.154 Base-Backbone interact. energy: -0.745 local terms energy: -275.410722 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -70.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -781.970855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.970855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.970855 (E_RNA) where: Base-Base interactions energy: -530.611 where: short stacking energy: -224.241 Base-Backbone interact. energy: -0.920 local terms energy: -250.440190 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -67.537 Dist. restrs. and SS energy: 0.000 (S_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: 302 Temperature: 1.150000 Total energy: -706.468744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.468744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.468744 (E_RNA) where: Base-Base interactions energy: -485.277 where: short stacking energy: -205.366 Base-Backbone interact. energy: 1.899 local terms energy: -223.090594 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -448.365378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.365378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.365378 (E_RNA) where: Base-Base interactions energy: -250.042 where: short stacking energy: -129.517 Base-Backbone interact. energy: -1.740 local terms energy: -196.583424 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -22.816 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -353.443404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.443404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.443404 (E_RNA) where: Base-Base interactions energy: -187.516 where: short stacking energy: -109.589 Base-Backbone interact. energy: -1.431 local terms energy: -164.496426 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -11.470 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: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -248.034763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.034763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.034763 (E_RNA) where: Base-Base interactions energy: -101.141 where: short stacking energy: -73.456 Base-Backbone interact. energy: 0.571 local terms energy: -147.465058 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: 1.614 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: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -217.204894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.204894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.204894 (E_RNA) where: Base-Base interactions energy: -83.251 where: short stacking energy: -64.433 Base-Backbone interact. energy: 0.043 local terms energy: -133.996484 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: 0.904 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: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1002.623588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.623588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.623588 (E_RNA) where: Base-Base interactions energy: -693.376 where: short stacking energy: -310.309 Base-Backbone interact. energy: -0.692 local terms energy: -308.555880 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -57.918 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -98.789 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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -935.482394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.482394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.482394 (E_RNA) where: Base-Base interactions energy: -655.394 where: short stacking energy: -281.646 Base-Backbone interact. energy: -0.309 local terms energy: -279.779107 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -84.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -847.746170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.746170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.746170 (E_RNA) where: Base-Base interactions energy: -587.392 where: short stacking energy: -242.002 Base-Backbone interact. energy: -1.190 local terms energy: -259.164003 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -70.769 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -856.014176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.014176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.014176 (E_RNA) where: Base-Base interactions energy: -599.420 where: short stacking energy: -243.910 Base-Backbone interact. energy: -0.809 local terms energy: -255.785229 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -75.746 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -792.898430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.898430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.898430 (E_RNA) where: Base-Base interactions energy: -549.445 where: short stacking energy: -252.884 Base-Backbone interact. energy: 1.626 local terms energy: -245.079952 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: 0.000 (S_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: 303 Temperature: 1.150000 Total energy: -694.865132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.865132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.865132 (E_RNA) where: Base-Base interactions energy: -451.832 where: short stacking energy: -194.948 Base-Backbone interact. energy: -1.396 local terms energy: -241.637363 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -61.385 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -56.235 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: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -417.179884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.179884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.179884 (E_RNA) where: Base-Base interactions energy: -216.435 where: short stacking energy: -109.060 Base-Backbone interact. energy: 0.155 local terms energy: -200.899427 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -23.431 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: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -348.448014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.448014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.448014 (E_RNA) where: Base-Base interactions energy: -178.698 where: short stacking energy: -112.169 Base-Backbone interact. energy: -0.839 local terms energy: -168.911062 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -10.165 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: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -239.236933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.236933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.236933 (E_RNA) where: Base-Base interactions energy: -109.905 where: short stacking energy: -72.574 Base-Backbone interact. energy: -1.130 local terms energy: -128.201920 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: 10.255 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -214.514419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.514419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.514419 (E_RNA) where: Base-Base interactions energy: -81.697 where: short stacking energy: -65.475 Base-Backbone interact. energy: 1.459 local terms energy: -134.276284 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: 4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -990.408097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.408097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.408097 (E_RNA) where: Base-Base interactions energy: -695.038 where: short stacking energy: -306.552 Base-Backbone interact. energy: -0.108 local terms energy: -295.262264 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -92.967 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: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -916.256544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.256544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.256544 (E_RNA) where: Base-Base interactions energy: -619.990 where: short stacking energy: -273.305 Base-Backbone interact. energy: -0.973 local terms energy: -295.293174 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -82.920 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: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -883.468081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.468081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.468081 (E_RNA) where: Base-Base interactions energy: -602.973 where: short stacking energy: -263.530 Base-Backbone interact. energy: -1.955 local terms energy: -278.540055 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -80.287 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -837.096776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.096776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.096776 (E_RNA) where: Base-Base interactions energy: -573.772 where: short stacking energy: -238.122 Base-Backbone interact. energy: 1.874 local terms energy: -265.198609 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -78.185 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -789.088904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.088904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.088904 (E_RNA) where: Base-Base interactions energy: -530.296 where: short stacking energy: -245.160 Base-Backbone interact. energy: -0.968 local terms energy: -257.825209 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -80.698 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: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -714.833921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.833921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.833921 (E_RNA) where: Base-Base interactions energy: -457.011 where: short stacking energy: -198.222 Base-Backbone interact. energy: -1.358 local terms energy: -256.464760 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -62.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -418.607169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.607169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.607169 (E_RNA) where: Base-Base interactions energy: -232.058 where: short stacking energy: -108.278 Base-Backbone interact. energy: -1.865 local terms energy: -184.684998 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -359.730477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.730477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.730477 (E_RNA) where: Base-Base interactions energy: -170.616 where: short stacking energy: -99.767 Base-Backbone interact. energy: 0.846 local terms energy: -189.960540 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -24.193 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: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -234.023993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.023993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.023993 (E_RNA) where: Base-Base interactions energy: -99.276 where: short stacking energy: -70.330 Base-Backbone interact. energy: 2.327 local terms energy: -137.075567 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: 7.817 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: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -243.624758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.624758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.624758 (E_RNA) where: Base-Base interactions energy: -104.061 where: short stacking energy: -73.940 Base-Backbone interact. energy: 4.934 local terms energy: -144.496852 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: 0.108 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: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -990.421933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.421933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.421933 (E_RNA) where: Base-Base interactions energy: -695.669 where: short stacking energy: -300.636 Base-Backbone interact. energy: -0.116 local terms energy: -294.637059 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -94.258 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: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -921.643803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.643803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.643803 (E_RNA) where: Base-Base interactions energy: -634.301 where: short stacking energy: -275.835 Base-Backbone interact. energy: -0.357 local terms energy: -286.984826 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -62.154 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -84.770 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: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -874.314826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.314826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.314826 (E_RNA) where: Base-Base interactions energy: -615.266 where: short stacking energy: -257.804 Base-Backbone interact. energy: -0.025 local terms energy: -259.024091 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -77.693 Dist. restrs. and SS energy: 0.000 (S_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: 305 Temperature: 1.050000 Total energy: -817.123575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.123575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.123575 (E_RNA) where: Base-Base interactions energy: -567.032 where: short stacking energy: -238.000 Base-Backbone interact. energy: 0.927 local terms energy: -251.018594 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -72.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -797.117596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.117596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.117596 (E_RNA) where: Base-Base interactions energy: -543.589 where: short stacking energy: -237.997 Base-Backbone interact. energy: -0.639 local terms energy: -252.889149 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -75.692 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: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -720.180143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.180143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.180143 (E_RNA) where: Base-Base interactions energy: -466.960 where: short stacking energy: -218.356 Base-Backbone interact. energy: -1.961 local terms energy: -251.259414 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -64.314 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -424.135721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.135721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.135721 (E_RNA) where: Base-Base interactions energy: -229.472 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.289 local terms energy: -194.375427 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -317.663941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.663941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.663941 (E_RNA) where: Base-Base interactions energy: -141.147 where: short stacking energy: -73.857 Base-Backbone interact. energy: 2.208 local terms energy: -178.724216 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -10.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -227.604330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.604330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.604330 (E_RNA) where: Base-Base interactions energy: -68.849 where: short stacking energy: -53.277 Base-Backbone interact. energy: -0.198 local terms energy: -158.557583 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -0.142 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: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -210.064435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.064435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.064435 (E_RNA) where: Base-Base interactions energy: -96.839 where: short stacking energy: -63.363 Base-Backbone interact. energy: -1.355 local terms energy: -111.870398 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: 0.734 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: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -984.481802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.481802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.481802 (E_RNA) where: Base-Base interactions energy: -682.407 where: short stacking energy: -298.139 Base-Backbone interact. energy: -0.591 local terms energy: -301.483823 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -46.931 tors. eta vs tors. theta energy: -91.644 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: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -929.427472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.427472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.427472 (E_RNA) where: Base-Base interactions energy: -641.852 where: short stacking energy: -278.706 Base-Backbone interact. energy: 0.320 local terms energy: -287.895076 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -86.866 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: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -856.230319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.230319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.230319 (E_RNA) where: Base-Base interactions energy: -576.136 where: short stacking energy: -237.264 Base-Backbone interact. energy: -0.792 local terms energy: -279.301664 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -81.487 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: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -843.407724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.407724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.407724 (E_RNA) where: Base-Base interactions energy: -596.341 where: short stacking energy: -241.134 Base-Backbone interact. energy: -1.405 local terms energy: -245.661400 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -62.654 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: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -779.328440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.328440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.328440 (E_RNA) where: Base-Base interactions energy: -528.124 where: short stacking energy: -243.731 Base-Backbone interact. energy: -1.320 local terms energy: -249.884189 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -76.962 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -669.938564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.938564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.938564 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -210.912 Base-Backbone interact. energy: 1.528 local terms energy: -233.220040 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -62.746 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: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -414.653702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.653702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.653702 (E_RNA) where: Base-Base interactions energy: -236.327 where: short stacking energy: -126.809 Base-Backbone interact. energy: -1.693 local terms energy: -176.632971 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -312.017693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.017693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.017693 (E_RNA) where: Base-Base interactions energy: -136.647 where: short stacking energy: -88.098 Base-Backbone interact. energy: 0.654 local terms energy: -176.023855 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -229.497444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.497444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.497444 (E_RNA) where: Base-Base interactions energy: -70.704 where: short stacking energy: -64.223 Base-Backbone interact. energy: -0.646 local terms energy: -158.147630 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_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: 306 Temperature: 1.350000 Total energy: -220.717740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.717740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.717740 (E_RNA) where: Base-Base interactions energy: -76.111 where: short stacking energy: -65.063 Base-Backbone interact. energy: -0.705 local terms energy: -143.901872 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: 1.636 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -990.543032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.543032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.543032 (E_RNA) where: Base-Base interactions energy: -684.261 where: short stacking energy: -293.038 Base-Backbone interact. energy: -0.569 local terms energy: -305.713803 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -62.202 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -916.875179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.875179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.875179 (E_RNA) where: Base-Base interactions energy: -638.137 where: short stacking energy: -288.048 Base-Backbone interact. energy: 0.157 local terms energy: -278.894773 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -88.641 Dist. restrs. and SS energy: 0.000 (S_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: -869.053031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.053031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.053031 (E_RNA) where: Base-Base interactions energy: -599.312 where: short stacking energy: -246.944 Base-Backbone interact. energy: -0.699 local terms energy: -269.041860 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -75.151 Dist. restrs. and SS energy: 0.000 (S_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: -817.453317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.453317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.453317 (E_RNA) where: Base-Base interactions energy: -584.774 where: short stacking energy: -238.589 Base-Backbone interact. energy: -0.987 local terms energy: -231.692427 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -63.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -814.152674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.152674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.152674 (E_RNA) where: Base-Base interactions energy: -539.884 where: short stacking energy: -249.586 Base-Backbone interact. energy: -0.027 local terms energy: -274.241380 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -73.562 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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -670.999283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.999283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.999283 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -191.264 Base-Backbone interact. energy: -2.309 local terms energy: -229.835959 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -454.743032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.743032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.743032 (E_RNA) where: Base-Base interactions energy: -277.339 where: short stacking energy: -132.192 Base-Backbone interact. energy: 0.368 local terms energy: -177.772626 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -27.444 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -303.829025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.829025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.829025 (E_RNA) where: Base-Base interactions energy: -121.868 where: short stacking energy: -78.199 Base-Backbone interact. energy: -2.178 local terms energy: -179.782828 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -248.382782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.382782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.382782 (E_RNA) where: Base-Base interactions energy: -89.048 where: short stacking energy: -65.762 Base-Backbone interact. energy: -0.177 local terms energy: -159.157372 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -1.297 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: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -216.178031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.178031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.178031 (E_RNA) where: Base-Base interactions energy: -66.026 where: short stacking energy: -59.937 Base-Backbone interact. energy: -0.438 local terms energy: -149.713704 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: 7.596 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: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -986.036623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.036623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.036623 (E_RNA) where: Base-Base interactions energy: -674.729 where: short stacking energy: -287.440 Base-Backbone interact. energy: -0.012 local terms energy: -311.295218 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -99.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -917.400378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.400378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.400378 (E_RNA) where: Base-Base interactions energy: -631.282 where: short stacking energy: -280.669 Base-Backbone interact. energy: 0.356 local terms energy: -286.474507 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -86.221 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: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -882.812699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.812699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.812699 (E_RNA) where: Base-Base interactions energy: -607.919 where: short stacking energy: -253.415 Base-Backbone interact. energy: -1.553 local terms energy: -273.341054 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -84.383 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -800.843188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.843188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.843188 (E_RNA) where: Base-Base interactions energy: -559.301 where: short stacking energy: -231.856 Base-Backbone interact. energy: -0.942 local terms energy: -240.599855 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -770.661930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.661930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.661930 (E_RNA) where: Base-Base interactions energy: -510.028 where: short stacking energy: -230.352 Base-Backbone interact. energy: -0.814 local terms energy: -259.819505 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -72.955 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: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -633.754948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.754948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.754948 (E_RNA) where: Base-Base interactions energy: -420.830 where: short stacking energy: -184.845 Base-Backbone interact. energy: -0.903 local terms energy: -212.022461 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -474.557218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.557218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.557218 (E_RNA) where: Base-Base interactions energy: -275.775 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.295 local terms energy: -198.487793 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -309.598582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.598582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.598582 (E_RNA) where: Base-Base interactions energy: -143.273 where: short stacking energy: -110.682 Base-Backbone interact. energy: 2.786 local terms energy: -169.111829 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -9.883 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: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -294.251373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.251373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.251373 (E_RNA) where: Base-Base interactions energy: -142.961 where: short stacking energy: -104.993 Base-Backbone interact. energy: -1.110 local terms energy: -150.181151 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -2.800 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: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -214.693552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.693552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.693552 (E_RNA) where: Base-Base interactions energy: -71.518 where: short stacking energy: -70.879 Base-Backbone interact. energy: -1.046 local terms energy: -142.130443 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: 0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -993.144918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.144918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.144918 (E_RNA) where: Base-Base interactions energy: -697.167 where: short stacking energy: -302.610 Base-Backbone interact. energy: -0.222 local terms energy: -295.756478 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -92.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -907.292215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.292215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.292215 (E_RNA) where: Base-Base interactions energy: -625.898 where: short stacking energy: -261.307 Base-Backbone interact. energy: -0.391 local terms energy: -281.002399 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -80.980 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -896.891738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.891738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.891738 (E_RNA) where: Base-Base interactions energy: -618.279 where: short stacking energy: -258.646 Base-Backbone interact. energy: -1.743 local terms energy: -276.869660 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -89.046 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -808.626092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.626092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.626092 (E_RNA) where: Base-Base interactions energy: -562.361 where: short stacking energy: -231.444 Base-Backbone interact. energy: -1.230 local terms energy: -245.035002 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -63.633 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: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -760.005012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.005012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.005012 (E_RNA) where: Base-Base interactions energy: -512.813 where: short stacking energy: -225.500 Base-Backbone interact. energy: -0.570 local terms energy: -246.621715 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -66.910 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: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -641.145336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.145336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.145336 (E_RNA) where: Base-Base interactions energy: -423.017 where: short stacking energy: -185.640 Base-Backbone interact. energy: -0.175 local terms energy: -217.954070 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -439.364055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.364055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.364055 (E_RNA) where: Base-Base interactions energy: -251.577 where: short stacking energy: -124.403 Base-Backbone interact. energy: -0.592 local terms energy: -187.195054 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -314.074427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.074427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.074427 (E_RNA) where: Base-Base interactions energy: -140.547 where: short stacking energy: -97.547 Base-Backbone interact. energy: 0.351 local terms energy: -173.878990 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -18.379 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: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -281.602901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.602901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.602901 (E_RNA) where: Base-Base interactions energy: -122.089 where: short stacking energy: -93.035 Base-Backbone interact. energy: -0.013 local terms energy: -159.500953 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -12.874 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: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -223.186591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.186591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.186591 (E_RNA) where: Base-Base interactions energy: -77.673 where: short stacking energy: -58.755 Base-Backbone interact. energy: 1.546 local terms energy: -147.059235 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: 8.450 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: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -986.567004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.567004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.567004 (E_RNA) where: Base-Base interactions energy: -694.815 where: short stacking energy: -309.299 Base-Backbone interact. energy: 1.551 local terms energy: -293.303218 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -96.374 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: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -918.879233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.879233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.879233 (E_RNA) where: Base-Base interactions energy: -632.748 where: short stacking energy: -273.822 Base-Backbone interact. energy: -0.873 local terms energy: -285.257650 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -84.143 Dist. restrs. and SS energy: 0.000 (S_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: 310 Temperature: 1.000000 Total energy: -881.109538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.109538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.109538 (E_RNA) where: Base-Base interactions energy: -616.311 where: short stacking energy: -267.531 Base-Backbone interact. energy: -1.257 local terms energy: -263.542187 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -80.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -818.339819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.339819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.339819 (E_RNA) where: Base-Base interactions energy: -562.841 where: short stacking energy: -240.384 Base-Backbone interact. energy: -0.814 local terms energy: -254.684536 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -71.868 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -716.120394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.120394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.120394 (E_RNA) where: Base-Base interactions energy: -477.401 where: short stacking energy: -189.966 Base-Backbone interact. energy: -1.429 local terms energy: -237.290757 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -58.475 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: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -657.015973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.015973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.015973 (E_RNA) where: Base-Base interactions energy: -440.826 where: short stacking energy: -187.386 Base-Backbone interact. energy: 11.998 local terms energy: -228.187082 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -45.848 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -424.183114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.183114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.183114 (E_RNA) where: Base-Base interactions energy: -247.802 where: short stacking energy: -130.332 Base-Backbone interact. energy: 4.399 local terms energy: -180.779346 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -32.015 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -354.700603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.700603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.700603 (E_RNA) where: Base-Base interactions energy: -167.810 where: short stacking energy: -94.236 Base-Backbone interact. energy: -1.266 local terms energy: -185.625045 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -12.648 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: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -232.325984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.325984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.325984 (E_RNA) where: Base-Base interactions energy: -90.922 where: short stacking energy: -72.860 Base-Backbone interact. energy: 1.977 local terms energy: -143.380641 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -3.238 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -203.954824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.954824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.954824 (E_RNA) where: Base-Base interactions energy: -94.626 where: short stacking energy: -81.165 Base-Backbone interact. energy: 1.126 local terms energy: -110.454340 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: 5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -990.001837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.001837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.001837 (E_RNA) where: Base-Base interactions energy: -696.890 where: short stacking energy: -302.856 Base-Backbone interact. energy: -0.335 local terms energy: -292.777012 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -60.953 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -96.450 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: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -914.715672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.715672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.715672 (E_RNA) where: Base-Base interactions energy: -641.667 where: short stacking energy: -271.580 Base-Backbone interact. energy: -0.041 local terms energy: -273.008325 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -77.130 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: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -882.981381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.981381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.981381 (E_RNA) where: Base-Base interactions energy: -617.339 where: short stacking energy: -265.903 Base-Backbone interact. energy: -0.556 local terms energy: -265.086319 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -82.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -821.356615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.356615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.356615 (E_RNA) where: Base-Base interactions energy: -571.869 where: short stacking energy: -229.567 Base-Backbone interact. energy: -0.934 local terms energy: -248.553390 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -63.179 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: 311 Temperature: 1.100000 Total energy: -770.430266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.430266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.430266 (E_RNA) where: Base-Base interactions energy: -517.977 where: short stacking energy: -223.895 Base-Backbone interact. energy: -0.926 local terms energy: -251.527992 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -59.970 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -655.357892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.357892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.357892 (E_RNA) where: Base-Base interactions energy: -418.228 where: short stacking energy: -182.649 Base-Backbone interact. energy: -1.403 local terms energy: -235.726707 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -50.413 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: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -429.688005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.688005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.688005 (E_RNA) where: Base-Base interactions energy: -243.145 where: short stacking energy: -139.618 Base-Backbone interact. energy: 1.805 local terms energy: -188.347524 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -23.356 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -280.427502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.427502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.427502 (E_RNA) where: Base-Base interactions energy: -122.198 where: short stacking energy: -80.114 Base-Backbone interact. energy: 0.898 local terms energy: -159.127414 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: 1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -261.774550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.774550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.774550 (E_RNA) where: Base-Base interactions energy: -103.889 where: short stacking energy: -84.019 Base-Backbone interact. energy: 0.834 local terms energy: -158.718881 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -13.529 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: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -231.427069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.427069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.427069 (E_RNA) where: Base-Base interactions energy: -78.592 where: short stacking energy: -68.773 Base-Backbone interact. energy: -0.772 local terms energy: -152.062531 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -4.054 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: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -947.321981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.321981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.321981 (E_RNA) where: Base-Base interactions energy: -669.710 where: short stacking energy: -279.339 Base-Backbone interact. energy: -1.582 local terms energy: -276.030590 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -85.474 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -978.819339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.819339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.819339 (E_RNA) where: Base-Base interactions energy: -676.062 where: short stacking energy: -292.311 Base-Backbone interact. energy: -0.160 local terms energy: -302.597951 where: bonds (distance) C4'-P energy: -58.453 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -59.177 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -95.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -871.271755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.271755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.271755 (E_RNA) where: Base-Base interactions energy: -601.473 where: short stacking energy: -264.531 Base-Backbone interact. energy: -0.842 local terms energy: -268.956914 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -79.671 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -824.529027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.529027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.529027 (E_RNA) where: Base-Base interactions energy: -550.604 where: short stacking energy: -224.882 Base-Backbone interact. energy: -2.564 local terms energy: -271.361019 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -66.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -749.731525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.731525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.731525 (E_RNA) where: Base-Base interactions energy: -501.815 where: short stacking energy: -219.927 Base-Backbone interact. energy: -0.907 local terms energy: -247.009260 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -63.704 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: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -617.697875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.697875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.697875 (E_RNA) where: Base-Base interactions energy: -399.959 where: short stacking energy: -179.902 Base-Backbone interact. energy: 0.913 local terms energy: -218.652053 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -39.213 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: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -443.096024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.096024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.096024 (E_RNA) where: Base-Base interactions energy: -254.931 where: short stacking energy: -132.541 Base-Backbone interact. energy: -1.979 local terms energy: -186.185391 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -18.770 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -265.007373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.007373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.007373 (E_RNA) where: Base-Base interactions energy: -110.884 where: short stacking energy: -103.931 Base-Backbone interact. energy: -0.226 local terms energy: -153.897562 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -6.300 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: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -228.289021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.289021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.289021 (E_RNA) where: Base-Base interactions energy: -92.609 where: short stacking energy: -73.559 Base-Backbone interact. energy: 0.710 local terms energy: -136.390108 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: 0.624 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -248.313454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.313454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.313454 (E_RNA) where: Base-Base interactions energy: -107.343 where: short stacking energy: -75.088 Base-Backbone interact. energy: 1.133 local terms energy: -142.103692 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -969.093320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.093320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.093320 (E_RNA) where: Base-Base interactions energy: -669.872 where: short stacking energy: -285.546 Base-Backbone interact. energy: -0.729 local terms energy: -298.492548 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -87.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -976.197488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.197488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.197488 (E_RNA) where: Base-Base interactions energy: -679.109 where: short stacking energy: -296.277 Base-Backbone interact. energy: -0.100 local terms energy: -296.988640 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -95.493 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: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -883.080075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.080075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.080075 (E_RNA) where: Base-Base interactions energy: -613.493 where: short stacking energy: -261.963 Base-Backbone interact. energy: -1.315 local terms energy: -268.271598 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -78.968 Dist. restrs. and SS energy: 0.000 (S_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: 313 Temperature: 1.050000 Total energy: -821.276060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.276060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.276060 (E_RNA) where: Base-Base interactions energy: -569.296 where: short stacking energy: -235.545 Base-Backbone interact. energy: -0.505 local terms energy: -251.474952 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -71.826 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: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -752.661844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.661844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.661844 (E_RNA) where: Base-Base interactions energy: -511.053 where: short stacking energy: -218.268 Base-Backbone interact. energy: -0.465 local terms energy: -241.144015 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -633.414476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.414476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.414476 (E_RNA) where: Base-Base interactions energy: -410.223 where: short stacking energy: -189.259 Base-Backbone interact. energy: -0.901 local terms energy: -222.290854 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -57.530 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -466.442447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.442447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.442447 (E_RNA) where: Base-Base interactions energy: -277.343 where: short stacking energy: -135.528 Base-Backbone interact. energy: -1.219 local terms energy: -187.880656 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -253.749758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.749758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.749758 (E_RNA) where: Base-Base interactions energy: -110.272 where: short stacking energy: -77.071 Base-Backbone interact. energy: 2.461 local terms energy: -145.937969 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -3.176 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: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -225.755806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.755806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.755806 (E_RNA) where: Base-Base interactions energy: -72.203 where: short stacking energy: -68.645 Base-Backbone interact. energy: -0.535 local terms energy: -153.017930 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: 10.062 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: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -237.880481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.880481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.880481 (E_RNA) where: Base-Base interactions energy: -89.564 where: short stacking energy: -88.714 Base-Backbone interact. energy: -0.873 local terms energy: -147.443250 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -6.290 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1000.344913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.344913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.344913 (E_RNA) where: Base-Base interactions energy: -703.203 where: short stacking energy: -294.552 Base-Backbone interact. energy: -0.187 local terms energy: -296.954915 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -64.715 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -95.785 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: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -932.960135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.960135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.960135 (E_RNA) where: Base-Base interactions energy: -644.265 where: short stacking energy: -284.233 Base-Backbone interact. energy: 0.256 local terms energy: -288.951071 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -81.558 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -883.232229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.232229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.232229 (E_RNA) where: Base-Base interactions energy: -631.827 where: short stacking energy: -259.676 Base-Backbone interact. energy: -1.065 local terms energy: -250.340244 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -71.215 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: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -815.818086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.818086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.818086 (E_RNA) where: Base-Base interactions energy: -572.104 where: short stacking energy: -233.664 Base-Backbone interact. energy: -0.650 local terms energy: -243.063913 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -718.421517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.421517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.421517 (E_RNA) where: Base-Base interactions energy: -479.019 where: short stacking energy: -212.237 Base-Backbone interact. energy: -0.212 local terms energy: -239.190214 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -64.335 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: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -621.682829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.682829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.682829 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -166.059 Base-Backbone interact. energy: 1.075 local terms energy: -227.579587 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -47.341 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: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -461.708699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.708699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.708699 (E_RNA) where: Base-Base interactions energy: -279.761 where: short stacking energy: -147.955 Base-Backbone interact. energy: -1.065 local terms energy: -180.883121 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -21.396 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -266.322545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.322545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.322545 (E_RNA) where: Base-Base interactions energy: -102.465 where: short stacking energy: -94.931 Base-Backbone interact. energy: 0.223 local terms energy: -164.080303 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -0.486 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: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -234.808259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.808259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.808259 (E_RNA) where: Base-Base interactions energy: -91.612 where: short stacking energy: -72.615 Base-Backbone interact. energy: 5.088 local terms energy: -148.284397 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: 6.570 Dist. restrs. and SS energy: 0.000 (S_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: -218.578863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.578863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.578863 (E_RNA) where: Base-Base interactions energy: -85.762 where: short stacking energy: -53.580 Base-Backbone interact. energy: -0.861 local terms energy: -131.955431 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: 6.739 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: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -987.554387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.554387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.554387 (E_RNA) where: Base-Base interactions energy: -683.703 where: short stacking energy: -290.876 Base-Backbone interact. energy: -0.793 local terms energy: -303.057756 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -45.133 tors. eta vs tors. theta energy: -94.188 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: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -933.844050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.844050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.844050 (E_RNA) where: Base-Base interactions energy: -639.267 where: short stacking energy: -277.646 Base-Backbone interact. energy: -0.923 local terms energy: -293.653844 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -43.879 tors. eta vs tors. theta energy: -85.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -869.984853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.984853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.984853 (E_RNA) where: Base-Base interactions energy: -598.390 where: short stacking energy: -262.466 Base-Backbone interact. energy: -0.578 local terms energy: -271.017672 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -81.429 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -815.760730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.760730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.760730 (E_RNA) where: Base-Base interactions energy: -580.643 where: short stacking energy: -246.445 Base-Backbone interact. energy: 5.445 local terms energy: -240.562898 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -68.471 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -716.553611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.553611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.553611 (E_RNA) where: Base-Base interactions energy: -488.719 where: short stacking energy: -214.218 Base-Backbone interact. energy: -0.159 local terms energy: -227.675290 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -56.402 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: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -650.141186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.141186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.141186 (E_RNA) where: Base-Base interactions energy: -431.493 where: short stacking energy: -187.807 Base-Backbone interact. energy: 1.705 local terms energy: -220.352993 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -500.282195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.282195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.282195 (E_RNA) where: Base-Base interactions energy: -302.431 where: short stacking energy: -148.317 Base-Backbone interact. energy: 1.266 local terms energy: -199.117218 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -279.526475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.526475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.526475 (E_RNA) where: Base-Base interactions energy: -121.352 where: short stacking energy: -83.021 Base-Backbone interact. energy: -0.481 local terms energy: -157.693216 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -10.826 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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -230.757381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.757381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.757381 (E_RNA) where: Base-Base interactions energy: -85.550 where: short stacking energy: -63.622 Base-Backbone interact. energy: -0.353 local terms energy: -144.854179 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: 0.359 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: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -226.105586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.105586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.105586 (E_RNA) where: Base-Base interactions energy: -98.585 where: short stacking energy: -66.217 Base-Backbone interact. energy: 0.304 local terms energy: -127.824425 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: 5.705 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: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -984.012142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.012142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.012142 (E_RNA) where: Base-Base interactions energy: -676.285 where: short stacking energy: -301.192 Base-Backbone interact. energy: -0.268 local terms energy: -307.459744 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -63.763 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -95.836 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: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -926.423244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.423244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.423244 (E_RNA) where: Base-Base interactions energy: -638.158 where: short stacking energy: -270.782 Base-Backbone interact. energy: -0.419 local terms energy: -287.846622 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -61.412 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -84.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -895.149561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.149561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.149561 (E_RNA) where: Base-Base interactions energy: -626.134 where: short stacking energy: -282.890 Base-Backbone interact. energy: 0.587 local terms energy: -269.603223 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -86.205 Dist. restrs. and SS energy: 0.000 (S_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: 316 Temperature: 1.050000 Total energy: -819.286901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.286901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.286901 (E_RNA) where: Base-Base interactions energy: -580.240 where: short stacking energy: -229.026 Base-Backbone interact. energy: -0.673 local terms energy: -238.373924 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -62.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -778.735457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.735457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.735457 (E_RNA) where: Base-Base interactions energy: -528.881 where: short stacking energy: -235.603 Base-Backbone interact. energy: -2.145 local terms energy: -247.709813 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -66.973 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: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -629.870977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.870977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.870977 (E_RNA) where: Base-Base interactions energy: -397.637 where: short stacking energy: -166.949 Base-Backbone interact. energy: -1.713 local terms energy: -230.520555 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -53.313 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -497.389046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.389046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.389046 (E_RNA) where: Base-Base interactions energy: -312.469 where: short stacking energy: -143.413 Base-Backbone interact. energy: -0.016 local terms energy: -184.904264 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -25.164 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: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -301.749066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.749066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.749066 (E_RNA) where: Base-Base interactions energy: -149.620 where: short stacking energy: -103.012 Base-Backbone interact. energy: -0.235 local terms energy: -151.893740 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -231.772442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.772442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.772442 (E_RNA) where: Base-Base interactions energy: -73.635 where: short stacking energy: -47.011 Base-Backbone interact. energy: -0.499 local terms energy: -157.637612 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: 10.836 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -233.267510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.267510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.267510 (E_RNA) where: Base-Base interactions energy: -75.229 where: short stacking energy: -51.073 Base-Backbone interact. energy: -0.413 local terms energy: -157.625195 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: 4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -987.778564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.778564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.778564 (E_RNA) where: Base-Base interactions energy: -667.438 where: short stacking energy: -289.279 Base-Backbone interact. energy: -0.157 local terms energy: -320.182743 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -65.954 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -99.076 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: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -929.014745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.014745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.014745 (E_RNA) where: Base-Base interactions energy: -653.616 where: short stacking energy: -276.858 Base-Backbone interact. energy: -0.671 local terms energy: -274.727781 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -78.702 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -882.878626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.878626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.878626 (E_RNA) where: Base-Base interactions energy: -620.847 where: short stacking energy: -273.093 Base-Backbone interact. energy: -0.412 local terms energy: -261.618934 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -82.712 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -808.961548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.961548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.961548 (E_RNA) where: Base-Base interactions energy: -558.924 where: short stacking energy: -249.855 Base-Backbone interact. energy: -0.026 local terms energy: -250.011922 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -76.932 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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -799.801619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.801619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.801619 (E_RNA) where: Base-Base interactions energy: -562.442 where: short stacking energy: -222.934 Base-Backbone interact. energy: 0.440 local terms energy: -237.799915 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -62.340 Dist. restrs. and SS energy: 0.000 (S_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: 317 Temperature: 1.150000 Total energy: -629.728022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.728022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.728022 (E_RNA) where: Base-Base interactions energy: -414.173 where: short stacking energy: -193.867 Base-Backbone interact. energy: -0.556 local terms energy: -214.999290 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -55.188 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: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -483.867849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.867849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.867849 (E_RNA) where: Base-Base interactions energy: -301.113 where: short stacking energy: -143.711 Base-Backbone interact. energy: -2.692 local terms energy: -180.062495 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -16.739 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -312.165259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.165259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.165259 (E_RNA) where: Base-Base interactions energy: -143.644 where: short stacking energy: -78.867 Base-Backbone interact. energy: -0.932 local terms energy: -167.588829 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -5.540 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: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -303.550756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.550756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.550756 (E_RNA) where: Base-Base interactions energy: -125.719 where: short stacking energy: -84.700 Base-Backbone interact. energy: -1.528 local terms energy: -176.303653 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.000 (S_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: 317 Temperature: 1.350000 Total energy: -224.789473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.789473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.789473 (E_RNA) where: Base-Base interactions energy: -83.509 where: short stacking energy: -83.443 Base-Backbone interact. energy: -1.152 local terms energy: -140.128983 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: 5.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -994.144829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.144829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.144829 (E_RNA) where: Base-Base interactions energy: -678.142 where: short stacking energy: -294.035 Base-Backbone interact. energy: -0.052 local terms energy: -315.951459 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -60.769 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -98.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -925.297632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.297632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.297632 (E_RNA) where: Base-Base interactions energy: -652.694 where: short stacking energy: -270.215 Base-Backbone interact. energy: 0.741 local terms energy: -273.343849 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -80.526 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -884.691964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.691964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.691964 (E_RNA) where: Base-Base interactions energy: -601.537 where: short stacking energy: -260.080 Base-Backbone interact. energy: 0.713 local terms energy: -283.868134 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -81.795 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: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -820.514042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.514042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.514042 (E_RNA) where: Base-Base interactions energy: -557.368 where: short stacking energy: -255.842 Base-Backbone interact. energy: -0.792 local terms energy: -262.353973 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -74.294 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: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -789.721163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.721163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.721163 (E_RNA) where: Base-Base interactions energy: -556.710 where: short stacking energy: -209.788 Base-Backbone interact. energy: -0.148 local terms energy: -232.863059 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -649.817801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.817801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.817801 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -184.381 Base-Backbone interact. energy: -0.317 local terms energy: -229.200864 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -46.599 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: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -457.315487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.315487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.315487 (E_RNA) where: Base-Base interactions energy: -264.283 where: short stacking energy: -121.580 Base-Backbone interact. energy: 2.845 local terms energy: -195.877477 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -21.807 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: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -269.749604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.749604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.749604 (E_RNA) where: Base-Base interactions energy: -113.240 where: short stacking energy: -83.837 Base-Backbone interact. energy: 1.211 local terms energy: -157.720775 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: 6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -222.381810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.381810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.381810 (E_RNA) where: Base-Base interactions energy: -84.583 where: short stacking energy: -67.205 Base-Backbone interact. energy: 1.183 local terms energy: -138.982131 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -231.983283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.983283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.983283 (E_RNA) where: Base-Base interactions energy: -86.395 where: short stacking energy: -82.348 Base-Backbone interact. energy: -2.912 local terms energy: -142.676220 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -12.477 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: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -990.960770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.960770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.960770 (E_RNA) where: Base-Base interactions energy: -686.784 where: short stacking energy: -298.216 Base-Backbone interact. energy: 0.001 local terms energy: -304.177835 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -94.287 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -923.025056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.025056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.025056 (E_RNA) where: Base-Base interactions energy: -660.643 where: short stacking energy: -272.670 Base-Backbone interact. energy: -1.716 local terms energy: -260.665562 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -81.934 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: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -900.587470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.587470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.587470 (E_RNA) where: Base-Base interactions energy: -611.728 where: short stacking energy: -274.111 Base-Backbone interact. energy: -0.277 local terms energy: -288.582449 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -87.756 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -807.631002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.631002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.631002 (E_RNA) where: Base-Base interactions energy: -532.121 where: short stacking energy: -244.588 Base-Backbone interact. energy: 1.153 local terms energy: -276.663663 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -57.065 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -84.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -787.175488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.175488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.175488 (E_RNA) where: Base-Base interactions energy: -552.671 where: short stacking energy: -217.993 Base-Backbone interact. energy: -1.110 local terms energy: -233.393821 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -642.183901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.183901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.183901 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -174.133 Base-Backbone interact. energy: -0.811 local terms energy: -236.304359 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -480.933611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.933611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.933611 (E_RNA) where: Base-Base interactions energy: -295.740 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.934 local terms energy: -184.259637 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -295.671700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.671700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.671700 (E_RNA) where: Base-Base interactions energy: -152.490 where: short stacking energy: -100.759 Base-Backbone interact. energy: -0.114 local terms energy: -143.068454 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -249.858218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.858218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.858218 (E_RNA) where: Base-Base interactions energy: -117.812 where: short stacking energy: -79.773 Base-Backbone interact. energy: -0.812 local terms energy: -131.234219 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: 2.244 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: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -216.714463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.714463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.714463 (E_RNA) where: Base-Base interactions energy: -83.801 where: short stacking energy: -71.289 Base-Backbone interact. energy: -1.213 local terms energy: -131.699864 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: 0.421 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: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -988.282230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.282230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.282230 (E_RNA) where: Base-Base interactions energy: -686.987 where: short stacking energy: -294.812 Base-Backbone interact. energy: -0.302 local terms energy: -300.993510 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -93.790 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: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -915.828534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.828534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.828534 (E_RNA) where: Base-Base interactions energy: -631.524 where: short stacking energy: -265.451 Base-Backbone interact. energy: -2.181 local terms energy: -282.123826 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -77.746 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -896.982587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.982587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.982587 (E_RNA) where: Base-Base interactions energy: -615.411 where: short stacking energy: -266.529 Base-Backbone interact. energy: -0.707 local terms energy: -280.864790 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -86.796 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: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -807.242925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.242925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.242925 (E_RNA) where: Base-Base interactions energy: -550.081 where: short stacking energy: -242.341 Base-Backbone interact. energy: -0.573 local terms energy: -256.588804 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -71.795 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: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -779.780958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.780958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.780958 (E_RNA) where: Base-Base interactions energy: -539.946 where: short stacking energy: -223.046 Base-Backbone interact. energy: -0.741 local terms energy: -239.094437 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -54.007 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -651.681643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.681643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.681643 (E_RNA) where: Base-Base interactions energy: -410.446 where: short stacking energy: -183.603 Base-Backbone interact. energy: -1.209 local terms energy: -240.026876 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -49.254 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: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -472.135773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.135773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.135773 (E_RNA) where: Base-Base interactions energy: -267.663 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.340 local terms energy: -204.133347 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -302.290397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.290397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.290397 (E_RNA) where: Base-Base interactions energy: -148.257 where: short stacking energy: -97.982 Base-Backbone interact. energy: -1.406 local terms energy: -152.627893 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.628 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -249.364406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.364406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.364406 (E_RNA) where: Base-Base interactions energy: -79.414 where: short stacking energy: -68.482 Base-Backbone interact. energy: 0.101 local terms energy: -170.050752 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -0.299 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: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -222.532039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.532039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.532039 (E_RNA) where: Base-Base interactions energy: -81.473 where: short stacking energy: -79.676 Base-Backbone interact. energy: 0.656 local terms energy: -141.714992 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -11.469 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -985.877979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.877979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.877979 (E_RNA) where: Base-Base interactions energy: -671.533 where: short stacking energy: -300.955 Base-Backbone interact. energy: -0.640 local terms energy: -313.704962 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -96.632 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: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -904.717966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.717966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.717966 (E_RNA) where: Base-Base interactions energy: -630.727 where: short stacking energy: -253.817 Base-Backbone interact. energy: -0.568 local terms energy: -273.423222 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -61.076 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -75.394 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: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -882.693051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.693051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.693051 (E_RNA) where: Base-Base interactions energy: -601.790 where: short stacking energy: -250.598 Base-Backbone interact. energy: -0.126 local terms energy: -280.777575 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -44.357 tors. eta vs tors. theta energy: -80.422 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: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -780.702606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.702606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.702606 (E_RNA) where: Base-Base interactions energy: -532.456 where: short stacking energy: -223.239 Base-Backbone interact. energy: -0.572 local terms energy: -247.674552 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -59.665 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -779.155807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.155807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.155807 (E_RNA) where: Base-Base interactions energy: -537.104 where: short stacking energy: -250.612 Base-Backbone interact. energy: -0.133 local terms energy: -241.918947 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -71.030 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -635.150624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.150624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.150624 (E_RNA) where: Base-Base interactions energy: -412.407 where: short stacking energy: -168.728 Base-Backbone interact. energy: -1.846 local terms energy: -220.898130 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -42.029 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -478.126130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.126130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.126130 (E_RNA) where: Base-Base interactions energy: -285.704 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.527 local terms energy: -191.894334 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -37.469 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -322.818976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.818976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.818976 (E_RNA) where: Base-Base interactions energy: -153.153 where: short stacking energy: -100.279 Base-Backbone interact. energy: -0.143 local terms energy: -169.522623 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -16.289 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: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -244.373127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.373127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.373127 (E_RNA) where: Base-Base interactions energy: -100.900 where: short stacking energy: -79.530 Base-Backbone interact. energy: -0.369 local terms energy: -143.104509 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: 6.789 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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -270.109911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.109911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.109911 (E_RNA) where: Base-Base interactions energy: -111.972 where: short stacking energy: -81.648 Base-Backbone interact. energy: 0.466 local terms energy: -158.604716 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -5.729 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: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -982.897651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.897651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.897651 (E_RNA) where: Base-Base interactions energy: -677.457 where: short stacking energy: -289.107 Base-Backbone interact. energy: -0.040 local terms energy: -305.400128 where: bonds (distance) C4'-P energy: -56.946 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -93.427 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: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -914.412561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.412561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.412561 (E_RNA) where: Base-Base interactions energy: -641.488 where: short stacking energy: -249.073 Base-Backbone interact. energy: -0.650 local terms energy: -272.273980 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -72.235 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: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -918.711773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.711773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.711773 (E_RNA) where: Base-Base interactions energy: -618.137 where: short stacking energy: -257.683 Base-Backbone interact. energy: 1.303 local terms energy: -301.877724 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -90.555 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: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -778.921398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.921398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.921398 (E_RNA) where: Base-Base interactions energy: -524.066 where: short stacking energy: -233.306 Base-Backbone interact. energy: 0.719 local terms energy: -255.574611 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -58.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -793.978828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.978828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.978828 (E_RNA) where: Base-Base interactions energy: -553.303 where: short stacking energy: -240.670 Base-Backbone interact. energy: -0.305 local terms energy: -240.370271 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -68.594 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: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -649.414916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.414916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.414916 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -186.315 Base-Backbone interact. energy: -1.051 local terms energy: -207.471863 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -493.020809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.020809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.020809 (E_RNA) where: Base-Base interactions energy: -303.836 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.621 local terms energy: -188.563664 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -33.588 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -311.780535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.780535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.780535 (E_RNA) where: Base-Base interactions energy: -149.087 where: short stacking energy: -74.034 Base-Backbone interact. energy: -2.349 local terms energy: -160.344012 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.000 (S_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: 322 Temperature: 1.300000 Total energy: -275.045748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.045748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.045748 (E_RNA) where: Base-Base interactions energy: -126.032 where: short stacking energy: -82.846 Base-Backbone interact. energy: 2.255 local terms energy: -151.268550 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: 0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -236.414708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.414708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.414708 (E_RNA) where: Base-Base interactions energy: -99.807 where: short stacking energy: -77.018 Base-Backbone interact. energy: 0.059 local terms energy: -136.667412 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: 3.204 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: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -984.993594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.993594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.993594 (E_RNA) where: Base-Base interactions energy: -683.658 where: short stacking energy: -302.164 Base-Backbone interact. energy: -0.102 local terms energy: -301.233393 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -44.228 tors. eta vs tors. theta energy: -97.149 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -918.944113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.944113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.944113 (E_RNA) where: Base-Base interactions energy: -622.407 where: short stacking energy: -266.533 Base-Backbone interact. energy: -0.346 local terms energy: -296.190799 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -82.083 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: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -894.965760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.965760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.965760 (E_RNA) where: Base-Base interactions energy: -643.316 where: short stacking energy: -261.040 Base-Backbone interact. energy: -1.398 local terms energy: -250.251669 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -73.389 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: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -776.919481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.919481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.919481 (E_RNA) where: Base-Base interactions energy: -547.423 where: short stacking energy: -228.919 Base-Backbone interact. energy: -0.922 local terms energy: -228.574460 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -59.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -811.603753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.603753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.603753 (E_RNA) where: Base-Base interactions energy: -550.928 where: short stacking energy: -249.311 Base-Backbone interact. energy: -0.804 local terms energy: -259.872093 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -75.350 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: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -671.663041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.663041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.663041 (E_RNA) where: Base-Base interactions energy: -441.711 where: short stacking energy: -194.705 Base-Backbone interact. energy: 2.443 local terms energy: -232.395222 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -49.394 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -504.076762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.076762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.076762 (E_RNA) where: Base-Base interactions energy: -305.246 where: short stacking energy: -140.483 Base-Backbone interact. energy: -0.156 local terms energy: -198.674912 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -338.163659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.163659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.163659 (E_RNA) where: Base-Base interactions energy: -168.870 where: short stacking energy: -105.482 Base-Backbone interact. energy: -1.515 local terms energy: -167.779098 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -14.487 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: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -242.212957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.212957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.212957 (E_RNA) where: Base-Base interactions energy: -82.593 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.895 local terms energy: -158.724315 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -9.614 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: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -229.398415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.398415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.398415 (E_RNA) where: Base-Base interactions energy: -74.957 where: short stacking energy: -49.427 Base-Backbone interact. energy: -1.585 local terms energy: -152.856547 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: 8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -975.722813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.722813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.722813 (E_RNA) where: Base-Base interactions energy: -687.503 where: short stacking energy: -293.041 Base-Backbone interact. energy: -0.250 local terms energy: -287.969520 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -95.230 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -906.003589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.003589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.003589 (E_RNA) where: Base-Base interactions energy: -616.079 where: short stacking energy: -263.508 Base-Backbone interact. energy: -0.817 local terms energy: -289.107335 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -65.833 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -85.697 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: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -869.678003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.678003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.678003 (E_RNA) where: Base-Base interactions energy: -594.551 where: short stacking energy: -248.110 Base-Backbone interact. energy: -0.156 local terms energy: -274.971254 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -72.132 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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -808.491806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.491806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.491806 (E_RNA) where: Base-Base interactions energy: -572.953 where: short stacking energy: -230.881 Base-Backbone interact. energy: 0.572 local terms energy: -236.111253 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -63.898 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -806.792981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.792981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.792981 (E_RNA) where: Base-Base interactions energy: -548.518 where: short stacking energy: -241.633 Base-Backbone interact. energy: -0.440 local terms energy: -257.835014 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -60.117 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -76.150 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -645.513309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.513309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.513309 (E_RNA) where: Base-Base interactions energy: -449.541 where: short stacking energy: -201.680 Base-Backbone interact. energy: -0.965 local terms energy: -195.006718 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -441.548472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.548472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.548472 (E_RNA) where: Base-Base interactions energy: -264.099 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.662 local terms energy: -176.786970 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -287.208775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.208775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.208775 (E_RNA) where: Base-Base interactions energy: -126.789 where: short stacking energy: -69.556 Base-Backbone interact. energy: -0.376 local terms energy: -160.044083 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -0.976 Dist. restrs. and SS energy: 0.000 (S_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: -230.956768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.956768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.956768 (E_RNA) where: Base-Base interactions energy: -73.982 where: short stacking energy: -51.918 Base-Backbone interact. energy: 1.608 local terms energy: -158.583587 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: 0.575 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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -213.187273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.187273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.187273 (E_RNA) where: Base-Base interactions energy: -74.828 where: short stacking energy: -62.014 Base-Backbone interact. energy: -1.488 local terms energy: -136.870838 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: 7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -979.230007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.230007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.230007 (E_RNA) where: Base-Base interactions energy: -683.789 where: short stacking energy: -290.714 Base-Backbone interact. energy: -0.445 local terms energy: -294.996346 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -92.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -904.305799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.305799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.305799 (E_RNA) where: Base-Base interactions energy: -621.072 where: short stacking energy: -264.650 Base-Backbone interact. energy: -0.412 local terms energy: -282.822034 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -80.140 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -903.232287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.232287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.232287 (E_RNA) where: Base-Base interactions energy: -623.991 where: short stacking energy: -260.438 Base-Backbone interact. energy: -0.546 local terms energy: -278.694852 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -87.040 Dist. restrs. and SS energy: 0.000 (S_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: 325 Temperature: 1.050000 Total energy: -805.887634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.887634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.887634 (E_RNA) where: Base-Base interactions energy: -560.245 where: short stacking energy: -218.356 Base-Backbone interact. energy: -0.548 local terms energy: -245.094526 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -63.936 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: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -789.125115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.125115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.125115 (E_RNA) where: Base-Base interactions energy: -543.828 where: short stacking energy: -222.997 Base-Backbone interact. energy: 2.517 local terms energy: -247.814179 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -73.327 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: 325 Temperature: 1.150000 Total energy: -634.752776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.752776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.752776 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -160.506 Base-Backbone interact. energy: -1.018 local terms energy: -213.532596 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.134 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: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -422.311093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.311093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.311093 (E_RNA) where: Base-Base interactions energy: -236.180 where: short stacking energy: -128.749 Base-Backbone interact. energy: 3.679 local terms energy: -189.810569 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -376.062629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.062629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.062629 (E_RNA) where: Base-Base interactions energy: -198.703 where: short stacking energy: -106.790 Base-Backbone interact. energy: 1.495 local terms energy: -178.854987 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -15.466 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -274.529910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.529910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.529910 (E_RNA) where: Base-Base interactions energy: -138.193 where: short stacking energy: -79.036 Base-Backbone interact. energy: -1.747 local terms energy: -134.589532 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: 5.756 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -228.721305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.721305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.721305 (E_RNA) where: Base-Base interactions energy: -85.989 where: short stacking energy: -53.450 Base-Backbone interact. energy: -0.001 local terms energy: -142.732156 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: 4.193 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: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -988.498543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.498543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.498543 (E_RNA) where: Base-Base interactions energy: -685.402 where: short stacking energy: -285.114 Base-Backbone interact. energy: -0.258 local terms energy: -302.838886 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -92.281 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: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -913.687000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.687000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.687000 (E_RNA) where: Base-Base interactions energy: -635.530 where: short stacking energy: -274.123 Base-Backbone interact. energy: 0.551 local terms energy: -278.707394 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -77.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -893.219077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.219077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.219077 (E_RNA) where: Base-Base interactions energy: -620.973 where: short stacking energy: -251.465 Base-Backbone interact. energy: -1.307 local terms energy: -270.939298 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -78.575 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -841.960910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.960910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.960910 (E_RNA) where: Base-Base interactions energy: -584.517 where: short stacking energy: -236.184 Base-Backbone interact. energy: -0.864 local terms energy: -256.579426 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -71.739 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -799.105038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.105038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.105038 (E_RNA) where: Base-Base interactions energy: -550.522 where: short stacking energy: -235.930 Base-Backbone interact. energy: -2.537 local terms energy: -246.046026 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -66.365 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: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -657.601157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.601157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.601157 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -195.128 Base-Backbone interact. energy: 0.726 local terms energy: -218.351831 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -439.214512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.214512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.214512 (E_RNA) where: Base-Base interactions energy: -252.882 where: short stacking energy: -124.777 Base-Backbone interact. energy: -0.756 local terms energy: -185.577000 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -32.762 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: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -400.918043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.918043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.918043 (E_RNA) where: Base-Base interactions energy: -242.929 where: short stacking energy: -131.691 Base-Backbone interact. energy: -0.753 local terms energy: -157.235356 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -3.250 tors. eta vs tors. theta energy: -18.704 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: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -298.587516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.587516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.587516 (E_RNA) where: Base-Base interactions energy: -143.675 where: short stacking energy: -75.332 Base-Backbone interact. energy: -0.061 local terms energy: -154.851690 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -1.466 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: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -204.833100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.833100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.833100 (E_RNA) where: Base-Base interactions energy: -60.885 where: short stacking energy: -50.630 Base-Backbone interact. energy: -0.521 local terms energy: -143.426745 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -975.504346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.504346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.504346 (E_RNA) where: Base-Base interactions energy: -673.248 where: short stacking energy: -288.639 Base-Backbone interact. energy: -0.397 local terms energy: -301.858536 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -92.296 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -908.815848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.815848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.815848 (E_RNA) where: Base-Base interactions energy: -623.875 where: short stacking energy: -258.930 Base-Backbone interact. energy: -1.472 local terms energy: -283.469366 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -84.577 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -902.997717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.997717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.997717 (E_RNA) where: Base-Base interactions energy: -630.193 where: short stacking energy: -271.632 Base-Backbone interact. energy: -0.587 local terms energy: -272.217495 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -86.543 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: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -824.322929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.322929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.322929 (E_RNA) where: Base-Base interactions energy: -564.352 where: short stacking energy: -245.769 Base-Backbone interact. energy: -1.055 local terms energy: -258.915855 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -795.020061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.020061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.020061 (E_RNA) where: Base-Base interactions energy: -549.970 where: short stacking energy: -240.565 Base-Backbone interact. energy: -2.202 local terms energy: -242.847518 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -70.623 Dist. restrs. and SS energy: 0.000 (S_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: 327 Temperature: 1.150000 Total energy: -666.817772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.817772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.817772 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -185.620 Base-Backbone interact. energy: -1.000 local terms energy: -230.144932 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -57.842 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: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -467.682822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.682822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.682822 (E_RNA) where: Base-Base interactions energy: -280.757 where: short stacking energy: -128.066 Base-Backbone interact. energy: -1.032 local terms energy: -185.894493 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -18.979 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -397.084198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.084198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.084198 (E_RNA) where: Base-Base interactions energy: -237.138 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.642 local terms energy: -159.304227 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -15.689 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: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -302.845741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.845741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.845741 (E_RNA) where: Base-Base interactions energy: -129.149 where: short stacking energy: -85.228 Base-Backbone interact. energy: 3.075 local terms energy: -176.772260 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -6.883 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: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -224.739916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.739916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.739916 (E_RNA) where: Base-Base interactions energy: -92.375 where: short stacking energy: -61.571 Base-Backbone interact. energy: -1.595 local terms energy: -130.769874 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: 5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -987.806832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.806832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.806832 (E_RNA) where: Base-Base interactions energy: -691.827 where: short stacking energy: -295.118 Base-Backbone interact. energy: -0.464 local terms energy: -295.516043 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -62.228 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -90.775 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: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -923.419325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.419325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.419325 (E_RNA) where: Base-Base interactions energy: -632.982 where: short stacking energy: -276.760 Base-Backbone interact. energy: -2.264 local terms energy: -288.173347 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -87.175 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: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -924.002787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.002787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.002787 (E_RNA) where: Base-Base interactions energy: -644.202 where: short stacking energy: -272.332 Base-Backbone interact. energy: -0.939 local terms energy: -278.860999 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -86.878 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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -835.483192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.483192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.483192 (E_RNA) where: Base-Base interactions energy: -593.786 where: short stacking energy: -233.431 Base-Backbone interact. energy: -1.144 local terms energy: -240.553117 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -68.759 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: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -805.148282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.148282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.148282 (E_RNA) where: Base-Base interactions energy: -543.912 where: short stacking energy: -248.659 Base-Backbone interact. energy: -0.278 local terms energy: -260.958086 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -73.725 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: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -697.869743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.869743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.869743 (E_RNA) where: Base-Base interactions energy: -468.133 where: short stacking energy: -197.616 Base-Backbone interact. energy: -0.523 local terms energy: -229.213775 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -53.694 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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -387.457805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.457805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.457805 (E_RNA) where: Base-Base interactions energy: -232.736 where: short stacking energy: -123.558 Base-Backbone interact. energy: 2.692 local terms energy: -157.414387 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_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: 328 Temperature: 1.250000 Total energy: -448.787212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.787212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.787212 (E_RNA) where: Base-Base interactions energy: -262.983 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.292 local terms energy: -185.512546 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -25.440 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -265.490788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.490788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.490788 (E_RNA) where: Base-Base interactions energy: -120.898 where: short stacking energy: -81.127 Base-Backbone interact. energy: -2.176 local terms energy: -142.416016 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: 1.999 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -210.939521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.939521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.939521 (E_RNA) where: Base-Base interactions energy: -85.304 where: short stacking energy: -66.633 Base-Backbone interact. energy: 2.676 local terms energy: -128.311628 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -12.758 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: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -985.184907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.184907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.184907 (E_RNA) where: Base-Base interactions energy: -688.806 where: short stacking energy: -299.659 Base-Backbone interact. energy: -0.693 local terms energy: -295.686757 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -94.876 Dist. restrs. and SS energy: 0.000 (S_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: 329 Temperature: 0.950000 Total energy: -923.082212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.082212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.082212 (E_RNA) where: Base-Base interactions energy: -633.004 where: short stacking energy: -278.479 Base-Backbone interact. energy: -0.831 local terms energy: -289.247204 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -45.917 tors. eta vs tors. theta energy: -87.602 Dist. restrs. and SS energy: 0.000 (S_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: 329 Temperature: 1.000000 Total energy: -910.558192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.558192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.558192 (E_RNA) where: Base-Base interactions energy: -626.836 where: short stacking energy: -268.431 Base-Backbone interact. energy: -0.421 local terms energy: -283.301469 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -83.620 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: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -818.554230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.554230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.554230 (E_RNA) where: Base-Base interactions energy: -553.612 where: short stacking energy: -230.106 Base-Backbone interact. energy: -0.426 local terms energy: -264.516602 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -71.538 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: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -781.965500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.965500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.965500 (E_RNA) where: Base-Base interactions energy: -529.319 where: short stacking energy: -228.636 Base-Backbone interact. energy: -1.019 local terms energy: -251.627891 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -71.069 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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -665.073142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.073142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.073142 (E_RNA) where: Base-Base interactions energy: -442.006 where: short stacking energy: -206.939 Base-Backbone interact. energy: -0.328 local terms energy: -222.738882 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -57.698 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -406.549626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.549626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.549626 (E_RNA) where: Base-Base interactions energy: -229.286 where: short stacking energy: -116.866 Base-Backbone interact. energy: -1.786 local terms energy: -175.477513 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_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: 329 Temperature: 1.250000 Total energy: -405.857103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.857103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.857103 (E_RNA) where: Base-Base interactions energy: -206.669 where: short stacking energy: -123.707 Base-Backbone interact. energy: 0.281 local terms energy: -199.469381 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -299.833190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.833190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.833190 (E_RNA) where: Base-Base interactions energy: -139.729 where: short stacking energy: -72.861 Base-Backbone interact. energy: 0.397 local terms energy: -160.500790 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -4.471 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: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -237.297628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.297628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.297628 (E_RNA) where: Base-Base interactions energy: -84.626 where: short stacking energy: -63.697 Base-Backbone interact. energy: -0.937 local terms energy: -151.734979 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: 4.056 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: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -918.935259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.935259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.935259 (E_RNA) where: Base-Base interactions energy: -631.962 where: short stacking energy: -269.037 Base-Backbone interact. energy: -0.496 local terms energy: -286.477072 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -83.348 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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -985.411663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.411663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.411663 (E_RNA) where: Base-Base interactions energy: -686.332 where: short stacking energy: -291.216 Base-Backbone interact. energy: -0.248 local terms energy: -298.831507 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -49.900 tors. eta vs tors. theta energy: -92.043 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: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -932.413653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.413653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.413653 (E_RNA) where: Base-Base interactions energy: -653.400 where: short stacking energy: -279.834 Base-Backbone interact. energy: -0.574 local terms energy: -278.439310 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -85.453 Dist. restrs. and SS energy: 0.000 (S_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: 330 Temperature: 1.050000 Total energy: -824.055827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.055827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.055827 (E_RNA) where: Base-Base interactions energy: -570.895 where: short stacking energy: -238.854 Base-Backbone interact. energy: -0.284 local terms energy: -252.876631 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -67.786 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: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -787.433999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.433999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.433999 (E_RNA) where: Base-Base interactions energy: -523.088 where: short stacking energy: -230.676 Base-Backbone interact. energy: -0.835 local terms energy: -263.511270 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -66.360 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -73.271 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -703.718462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.718462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.718462 (E_RNA) where: Base-Base interactions energy: -465.934 where: short stacking energy: -208.357 Base-Backbone interact. energy: -0.134 local terms energy: -237.650909 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -64.594 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -425.468982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.468982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.468982 (E_RNA) where: Base-Base interactions energy: -240.752 where: short stacking energy: -124.761 Base-Backbone interact. energy: -0.865 local terms energy: -183.852686 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -25.014 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: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -418.461262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.461262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.461262 (E_RNA) where: Base-Base interactions energy: -253.503 where: short stacking energy: -134.964 Base-Backbone interact. energy: -1.442 local terms energy: -163.516509 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -22.137 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: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -217.537888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.537888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.537888 (E_RNA) where: Base-Base interactions energy: -63.173 where: short stacking energy: -47.905 Base-Backbone interact. energy: -1.544 local terms energy: -152.820944 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: 3.669 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: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -225.048900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.048900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.048900 (E_RNA) where: Base-Base interactions energy: -83.060 where: short stacking energy: -56.945 Base-Backbone interact. energy: -1.072 local terms energy: -140.916995 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_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: 331 Temperature: 0.900000 Total energy: -940.188880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.188880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.188880 (E_RNA) where: Base-Base interactions energy: -635.407 where: short stacking energy: -286.049 Base-Backbone interact. energy: -1.387 local terms energy: -303.395346 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -61.561 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -88.662 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: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -966.434123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.434123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.434123 (E_RNA) where: Base-Base interactions energy: -661.368 where: short stacking energy: -288.370 Base-Backbone interact. energy: -0.146 local terms energy: -304.920105 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -93.126 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: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -936.249301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.249301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.249301 (E_RNA) where: Base-Base interactions energy: -658.536 where: short stacking energy: -267.676 Base-Backbone interact. energy: -0.262 local terms energy: -277.451251 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -77.990 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: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -808.064188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.064188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.064188 (E_RNA) where: Base-Base interactions energy: -538.171 where: short stacking energy: -233.872 Base-Backbone interact. energy: -0.137 local terms energy: -269.756336 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -71.661 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: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -794.230726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.230726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.230726 (E_RNA) where: Base-Base interactions energy: -540.961 where: short stacking energy: -220.379 Base-Backbone interact. energy: -0.926 local terms energy: -252.344335 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -67.058 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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -756.371916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.371916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.371916 (E_RNA) where: Base-Base interactions energy: -503.146 where: short stacking energy: -230.360 Base-Backbone interact. energy: -0.458 local terms energy: -252.768240 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -434.385584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.385584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.385584 (E_RNA) where: Base-Base interactions energy: -243.402 where: short stacking energy: -128.226 Base-Backbone interact. energy: 1.235 local terms energy: -192.218303 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -24.610 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -389.091565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.091565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.091565 (E_RNA) where: Base-Base interactions energy: -221.368 where: short stacking energy: -123.786 Base-Backbone interact. energy: 0.290 local terms energy: -168.014035 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -12.911 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -243.230754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.230754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.230754 (E_RNA) where: Base-Base interactions energy: -80.362 where: short stacking energy: -71.444 Base-Backbone interact. energy: -1.802 local terms energy: -161.066107 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -3.177 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: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -225.767433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.767433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.767433 (E_RNA) where: Base-Base interactions energy: -82.337 where: short stacking energy: -58.323 Base-Backbone interact. energy: 1.274 local terms energy: -144.704868 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: 7.863 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: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -973.963434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.963434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.963434 (E_RNA) where: Base-Base interactions energy: -679.567 where: short stacking energy: -289.109 Base-Backbone interact. energy: -0.672 local terms energy: -293.724558 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -93.205 Dist. restrs. and SS energy: 0.000 (S_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: 332 Temperature: 0.950000 Total energy: -888.653137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.653137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.653137 (E_RNA) where: Base-Base interactions energy: -613.024 where: short stacking energy: -257.600 Base-Backbone interact. energy: -0.367 local terms energy: -275.262737 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -85.905 Dist. restrs. and SS energy: 0.000 (S_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: 332 Temperature: 1.000000 Total energy: -909.595189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.595189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.595189 (E_RNA) where: Base-Base interactions energy: -628.522 where: short stacking energy: -268.158 Base-Backbone interact. energy: -1.394 local terms energy: -279.679175 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -85.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -828.963803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.963803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.963803 (E_RNA) where: Base-Base interactions energy: -557.286 where: short stacking energy: -234.605 Base-Backbone interact. energy: -0.232 local terms energy: -271.446604 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -77.023 Dist. restrs. and SS energy: 0.000 (S_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: 332 Temperature: 1.100000 Total energy: -741.642236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.642236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.642236 (E_RNA) where: Base-Base interactions energy: -500.008 where: short stacking energy: -223.708 Base-Backbone interact. energy: -0.530 local terms energy: -241.104852 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -66.666 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: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -797.311720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.311720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.311720 (E_RNA) where: Base-Base interactions energy: -542.058 where: short stacking energy: -226.120 Base-Backbone interact. energy: -1.301 local terms energy: -253.952956 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -68.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -457.688891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.688891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.688891 (E_RNA) where: Base-Base interactions energy: -269.234 where: short stacking energy: -123.876 Base-Backbone interact. energy: 2.767 local terms energy: -191.222332 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -18.096 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: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -401.087674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.087674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.087674 (E_RNA) where: Base-Base interactions energy: -229.867 where: short stacking energy: -115.293 Base-Backbone interact. energy: -1.656 local terms energy: -169.564713 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -239.933726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.933726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.933726 (E_RNA) where: Base-Base interactions energy: -69.964 where: short stacking energy: -67.904 Base-Backbone interact. energy: -0.460 local terms energy: -169.509862 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -3.027 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: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -204.274722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.274722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.274722 (E_RNA) where: Base-Base interactions energy: -89.783 where: short stacking energy: -56.255 Base-Backbone interact. energy: -1.141 local terms energy: -113.349844 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: 10.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -973.921565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.921565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.921565 (E_RNA) where: Base-Base interactions energy: -667.083 where: short stacking energy: -293.589 Base-Backbone interact. energy: -0.337 local terms energy: -306.501399 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -45.921 tors. eta vs tors. theta energy: -94.799 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -954.572102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.572102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.572102 (E_RNA) where: Base-Base interactions energy: -656.364 where: short stacking energy: -272.309 Base-Backbone interact. energy: -1.058 local terms energy: -297.150015 where: bonds (distance) C4'-P energy: -58.486 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -85.669 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: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -884.522404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.522404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.522404 (E_RNA) where: Base-Base interactions energy: -601.145 where: short stacking energy: -245.745 Base-Backbone interact. energy: -0.890 local terms energy: -282.486880 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -81.544 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: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -836.230399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.230399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.230399 (E_RNA) where: Base-Base interactions energy: -564.623 where: short stacking energy: -253.618 Base-Backbone interact. energy: 0.632 local terms energy: -272.239437 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -70.787 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: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -707.521064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.521064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.521064 (E_RNA) where: Base-Base interactions energy: -464.472 where: short stacking energy: -196.841 Base-Backbone interact. energy: -0.249 local terms energy: -242.799631 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -61.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -776.473382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.473382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.473382 (E_RNA) where: Base-Base interactions energy: -549.076 where: short stacking energy: -222.363 Base-Backbone interact. energy: 1.945 local terms energy: -229.342456 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -460.367711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.367711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.367711 (E_RNA) where: Base-Base interactions energy: -273.613 where: short stacking energy: -131.445 Base-Backbone interact. energy: -1.628 local terms energy: -185.126245 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.000 (S_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: 333 Temperature: 1.250000 Total energy: -450.048442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.048442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.048442 (E_RNA) where: Base-Base interactions energy: -269.590 where: short stacking energy: -131.789 Base-Backbone interact. energy: 0.628 local terms energy: -181.086695 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -16.440 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -236.541849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.541849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.541849 (E_RNA) where: Base-Base interactions energy: -92.589 where: short stacking energy: -81.550 Base-Backbone interact. energy: -0.578 local terms energy: -143.375196 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -227.138399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.138399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.138399 (E_RNA) where: Base-Base interactions energy: -98.998 where: short stacking energy: -58.685 Base-Backbone interact. energy: -0.740 local terms energy: -127.399990 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: 11.131 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: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -958.981928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.981928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.981928 (E_RNA) where: Base-Base interactions energy: -663.108 where: short stacking energy: -267.440 Base-Backbone interact. energy: -1.005 local terms energy: -294.869089 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -61.220 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -84.874 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: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -970.569698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.569698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.569698 (E_RNA) where: Base-Base interactions energy: -680.057 where: short stacking energy: -298.328 Base-Backbone interact. energy: -0.118 local terms energy: -290.394561 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -95.351 Dist. restrs. and SS energy: 0.000 (S_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: 334 Temperature: 1.000000 Total energy: -883.672403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.672403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.672403 (E_RNA) where: Base-Base interactions energy: -601.483 where: short stacking energy: -265.272 Base-Backbone interact. energy: -0.022 local terms energy: -282.167321 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -87.590 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: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -823.888979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.888979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.888979 (E_RNA) where: Base-Base interactions energy: -565.074 where: short stacking energy: -248.155 Base-Backbone interact. energy: -1.249 local terms energy: -257.566491 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -79.578 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: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -810.876451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.876451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.876451 (E_RNA) where: Base-Base interactions energy: -567.672 where: short stacking energy: -235.478 Base-Backbone interact. energy: -1.143 local terms energy: -242.061291 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -68.746 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: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -716.138700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.138700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.138700 (E_RNA) where: Base-Base interactions energy: -472.524 where: short stacking energy: -207.808 Base-Backbone interact. energy: -1.029 local terms energy: -242.585270 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -60.675 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: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -465.079482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.079482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.079482 (E_RNA) where: Base-Base interactions energy: -247.289 where: short stacking energy: -127.111 Base-Backbone interact. energy: -0.858 local terms energy: -216.932023 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -26.443 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: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -403.106684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.106684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.106684 (E_RNA) where: Base-Base interactions energy: -239.561 where: short stacking energy: -126.696 Base-Backbone interact. energy: 4.882 local terms energy: -168.427513 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -240.765532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.765532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.765532 (E_RNA) where: Base-Base interactions energy: -98.059 where: short stacking energy: -77.906 Base-Backbone interact. energy: -1.022 local terms energy: -141.684338 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -0.364 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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -226.517615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.517615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.517615 (E_RNA) where: Base-Base interactions energy: -86.861 where: short stacking energy: -72.159 Base-Backbone interact. energy: -0.072 local terms energy: -139.584496 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -957.742440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.742440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.742440 (E_RNA) where: Base-Base interactions energy: -666.793 where: short stacking energy: -288.548 Base-Backbone interact. energy: -0.806 local terms energy: -290.142859 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -90.149 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: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -978.887139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.887139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.887139 (E_RNA) where: Base-Base interactions energy: -667.258 where: short stacking energy: -288.193 Base-Backbone interact. energy: -0.697 local terms energy: -310.932008 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -95.922 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: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -880.803905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.803905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.803905 (E_RNA) where: Base-Base interactions energy: -586.206 where: short stacking energy: -246.584 Base-Backbone interact. energy: -0.299 local terms energy: -294.298869 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -83.815 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: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -835.595762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.595762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.595762 (E_RNA) where: Base-Base interactions energy: -568.527 where: short stacking energy: -249.033 Base-Backbone interact. energy: -1.195 local terms energy: -265.874214 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -74.288 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: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -772.545117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.545117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.545117 (E_RNA) where: Base-Base interactions energy: -536.493 where: short stacking energy: -232.225 Base-Backbone interact. energy: -1.148 local terms energy: -234.904113 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -66.062 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: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -732.287896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.287896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.287896 (E_RNA) where: Base-Base interactions energy: -487.032 where: short stacking energy: -220.535 Base-Backbone interact. energy: -0.610 local terms energy: -244.646610 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -68.915 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: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -467.461356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.461356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.461356 (E_RNA) where: Base-Base interactions energy: -286.069 where: short stacking energy: -124.991 Base-Backbone interact. energy: 1.702 local terms energy: -183.094081 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -21.192 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: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -394.645758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.645758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.645758 (E_RNA) where: Base-Base interactions energy: -217.893 where: short stacking energy: -108.425 Base-Backbone interact. energy: -1.115 local terms energy: -175.637397 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -15.756 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: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -219.134360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.134360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.134360 (E_RNA) where: Base-Base interactions energy: -58.224 where: short stacking energy: -52.449 Base-Backbone interact. energy: -1.791 local terms energy: -159.119873 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: 11.785 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -226.299899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.299899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.299899 (E_RNA) where: Base-Base interactions energy: -85.714 where: short stacking energy: -67.851 Base-Backbone interact. energy: -0.692 local terms energy: -139.893382 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: 0.575 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: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -985.245789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.245789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.245789 (E_RNA) where: Base-Base interactions energy: -683.491 where: short stacking energy: -298.886 Base-Backbone interact. energy: -0.674 local terms energy: -301.080705 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -96.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -937.265744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.265744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.265744 (E_RNA) where: Base-Base interactions energy: -663.832 where: short stacking energy: -285.825 Base-Backbone interact. energy: -0.385 local terms energy: -273.048846 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -86.943 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: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -877.632288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.632288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.632288 (E_RNA) where: Base-Base interactions energy: -604.075 where: short stacking energy: -258.786 Base-Backbone interact. energy: -1.222 local terms energy: -272.335253 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -78.606 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: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -811.725940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.725940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.725940 (E_RNA) where: Base-Base interactions energy: -558.750 where: short stacking energy: -246.792 Base-Backbone interact. energy: 4.278 local terms energy: -257.254159 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -73.787 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: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -796.196187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.196187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.196187 (E_RNA) where: Base-Base interactions energy: -533.060 where: short stacking energy: -215.197 Base-Backbone interact. energy: -1.074 local terms energy: -262.062668 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -67.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -713.022839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.022839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.022839 (E_RNA) where: Base-Base interactions energy: -474.896 where: short stacking energy: -226.255 Base-Backbone interact. energy: -0.649 local terms energy: -237.477839 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -62.441 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: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -424.855052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.855052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.855052 (E_RNA) where: Base-Base interactions energy: -243.612 where: short stacking energy: -116.728 Base-Backbone interact. energy: 0.479 local terms energy: -181.721900 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -378.944407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.944407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.944407 (E_RNA) where: Base-Base interactions energy: -213.594 where: short stacking energy: -97.662 Base-Backbone interact. energy: -0.997 local terms energy: -164.353395 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -14.212 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: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -297.796605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.796605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.796605 (E_RNA) where: Base-Base interactions energy: -139.692 where: short stacking energy: -93.714 Base-Backbone interact. energy: -0.996 local terms energy: -157.109369 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -10.006 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: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -215.610891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.610891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.610891 (E_RNA) where: Base-Base interactions energy: -78.770 where: short stacking energy: -74.923 Base-Backbone interact. energy: 0.154 local terms energy: -136.994584 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -1.799 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: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -987.475600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.475600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.475600 (E_RNA) where: Base-Base interactions energy: -686.354 where: short stacking energy: -309.463 Base-Backbone interact. energy: -0.006 local terms energy: -301.115838 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -96.874 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: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -944.446777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.446777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.446777 (E_RNA) where: Base-Base interactions energy: -671.449 where: short stacking energy: -279.363 Base-Backbone interact. energy: -1.333 local terms energy: -271.664638 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -88.058 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: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -863.958975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.958975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.958975 (E_RNA) where: Base-Base interactions energy: -596.194 where: short stacking energy: -249.911 Base-Backbone interact. energy: -1.434 local terms energy: -266.330730 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -77.525 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: 337 Temperature: 1.050000 Total energy: -795.336791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.336791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.336791 (E_RNA) where: Base-Base interactions energy: -551.845 where: short stacking energy: -235.557 Base-Backbone interact. energy: 0.478 local terms energy: -243.969116 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -66.278 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: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -807.350182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.350182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.350182 (E_RNA) where: Base-Base interactions energy: -568.291 where: short stacking energy: -224.535 Base-Backbone interact. energy: 0.200 local terms energy: -239.259514 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -69.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -732.654720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.654720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.654720 (E_RNA) where: Base-Base interactions energy: -496.111 where: short stacking energy: -207.601 Base-Backbone interact. energy: -0.737 local terms energy: -235.807194 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -68.992 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: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -474.424040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.424040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.424040 (E_RNA) where: Base-Base interactions energy: -289.337 where: short stacking energy: -130.364 Base-Backbone interact. energy: 1.054 local terms energy: -186.141534 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -27.851 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: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -388.672161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.672161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.672161 (E_RNA) where: Base-Base interactions energy: -211.926 where: short stacking energy: -107.602 Base-Backbone interact. energy: -0.886 local terms energy: -175.860006 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -19.943 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: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -297.409252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.409252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.409252 (E_RNA) where: Base-Base interactions energy: -134.191 where: short stacking energy: -95.022 Base-Backbone interact. energy: -1.158 local terms energy: -162.059272 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -7.480 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -220.748595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.748595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.748595 (E_RNA) where: Base-Base interactions energy: -93.082 where: short stacking energy: -71.532 Base-Backbone interact. energy: 6.008 local terms energy: -133.674927 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: 8.872 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: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -974.639356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.639356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.639356 (E_RNA) where: Base-Base interactions energy: -678.841 where: short stacking energy: -279.590 Base-Backbone interact. energy: 2.524 local terms energy: -298.322868 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -89.497 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: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -963.055361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.055361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.055361 (E_RNA) where: Base-Base interactions energy: -666.100 where: short stacking energy: -275.401 Base-Backbone interact. energy: -0.099 local terms energy: -296.856376 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -64.643 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -90.036 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: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -910.636047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.636047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.636047 (E_RNA) where: Base-Base interactions energy: -625.035 where: short stacking energy: -260.668 Base-Backbone interact. energy: -0.587 local terms energy: -285.014194 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -78.293 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -829.956918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.956918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.956918 (E_RNA) where: Base-Base interactions energy: -568.468 where: short stacking energy: -228.290 Base-Backbone interact. energy: -0.795 local terms energy: -260.693887 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -72.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -802.802361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.802361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.802361 (E_RNA) where: Base-Base interactions energy: -559.524 where: short stacking energy: -230.006 Base-Backbone interact. energy: -0.767 local terms energy: -242.511211 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -70.326 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: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -739.449733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.449733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.449733 (E_RNA) where: Base-Base interactions energy: -492.829 where: short stacking energy: -225.627 Base-Backbone interact. energy: -0.549 local terms energy: -246.071430 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -66.843 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: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -474.894365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.894365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.894365 (E_RNA) where: Base-Base interactions energy: -271.301 where: short stacking energy: -131.361 Base-Backbone interact. energy: -1.137 local terms energy: -202.456745 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -22.074 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: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -391.718980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.718980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.718980 (E_RNA) where: Base-Base interactions energy: -225.110 where: short stacking energy: -99.784 Base-Backbone interact. energy: -0.141 local terms energy: -166.467907 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.000 (S_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: 338 Temperature: 1.300000 Total energy: -234.931233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.931233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.931233 (E_RNA) where: Base-Base interactions energy: -85.188 where: short stacking energy: -71.520 Base-Backbone interact. energy: 3.318 local terms energy: -153.061567 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -3.445 tors. eta vs tors. theta energy: -7.375 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -233.355235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.355235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.355235 (E_RNA) where: Base-Base interactions energy: -64.537 where: short stacking energy: -58.693 Base-Backbone interact. energy: 1.073 local terms energy: -169.890976 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: 1.469 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: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -963.418772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.418772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.418772 (E_RNA) where: Base-Base interactions energy: -663.410 where: short stacking energy: -272.972 Base-Backbone interact. energy: -0.780 local terms energy: -299.228857 where: bonds (distance) C4'-P energy: -56.546 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -82.224 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: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -979.403306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.403306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.403306 (E_RNA) where: Base-Base interactions energy: -679.982 where: short stacking energy: -290.334 Base-Backbone interact. energy: 0.275 local terms energy: -299.695907 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -95.025 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: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -883.377431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.377431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.377431 (E_RNA) where: Base-Base interactions energy: -596.245 where: short stacking energy: -254.600 Base-Backbone interact. energy: -0.323 local terms energy: -286.810059 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -85.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -809.293175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.293175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.293175 (E_RNA) where: Base-Base interactions energy: -571.692 where: short stacking energy: -245.485 Base-Backbone interact. energy: -0.412 local terms energy: -237.189240 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -74.309 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -755.696415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.696415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.696415 (E_RNA) where: Base-Base interactions energy: -519.050 where: short stacking energy: -223.270 Base-Backbone interact. energy: 1.314 local terms energy: -237.959895 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -60.104 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: 339 Temperature: 1.150000 Total energy: -744.412330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.412330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.412330 (E_RNA) where: Base-Base interactions energy: -495.195 where: short stacking energy: -229.520 Base-Backbone interact. energy: -2.222 local terms energy: -246.995819 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -64.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -492.450144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.450144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.450144 (E_RNA) where: Base-Base interactions energy: -303.853 where: short stacking energy: -145.299 Base-Backbone interact. energy: 0.639 local terms energy: -189.236235 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -34.382 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: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -370.170805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.170805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.170805 (E_RNA) where: Base-Base interactions energy: -215.100 where: short stacking energy: -91.565 Base-Backbone interact. energy: -0.596 local terms energy: -154.474859 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -7.377 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: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -230.842351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.842351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.842351 (E_RNA) where: Base-Base interactions energy: -92.439 where: short stacking energy: -78.799 Base-Backbone interact. energy: -0.440 local terms energy: -137.962853 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: 7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -202.736707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.736707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.736707 (E_RNA) where: Base-Base interactions energy: -65.683 where: short stacking energy: -63.669 Base-Backbone interact. energy: -0.085 local terms energy: -136.968473 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: 1.101 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: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -989.480310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.480310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.480310 (E_RNA) where: Base-Base interactions energy: -687.600 where: short stacking energy: -291.005 Base-Backbone interact. energy: -0.777 local terms energy: -301.102991 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -96.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -952.672863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.672863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.672863 (E_RNA) where: Base-Base interactions energy: -657.926 where: short stacking energy: -284.124 Base-Backbone interact. energy: 1.329 local terms energy: -296.076689 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -62.726 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -87.686 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: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -905.768211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.768211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.768211 (E_RNA) where: Base-Base interactions energy: -627.485 where: short stacking energy: -284.214 Base-Backbone interact. energy: 0.563 local terms energy: -278.846704 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -88.073 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: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -839.079983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.079983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.079983 (E_RNA) where: Base-Base interactions energy: -586.110 where: short stacking energy: -261.552 Base-Backbone interact. energy: -0.771 local terms energy: -252.198622 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -83.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -775.373419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.373419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.373419 (E_RNA) where: Base-Base interactions energy: -547.777 where: short stacking energy: -224.276 Base-Backbone interact. energy: -1.236 local terms energy: -226.360146 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -60.004 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -718.657392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.657392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.657392 (E_RNA) where: Base-Base interactions energy: -485.622 where: short stacking energy: -196.311 Base-Backbone interact. energy: 1.067 local terms energy: -234.102708 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -57.559 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: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -419.490740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.490740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.490740 (E_RNA) where: Base-Base interactions energy: -244.644 where: short stacking energy: -111.269 Base-Backbone interact. energy: -0.331 local terms energy: -174.515579 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 0.000 (S_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: 340 Temperature: 1.250000 Total energy: -460.950093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.950093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.950093 (E_RNA) where: Base-Base interactions energy: -286.119 where: short stacking energy: -116.878 Base-Backbone interact. energy: -1.357 local terms energy: -173.474186 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -16.827 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -227.023352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.023352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.023352 (E_RNA) where: Base-Base interactions energy: -75.580 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.812 local terms energy: -150.630382 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: 3.671 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: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -240.914102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.914102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.914102 (E_RNA) where: Base-Base interactions energy: -100.776 where: short stacking energy: -68.824 Base-Backbone interact. energy: -0.700 local terms energy: -139.438207 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: 2.665 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: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -985.787189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.787189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.787189 (E_RNA) where: Base-Base interactions energy: -689.337 where: short stacking energy: -304.683 Base-Backbone interact. energy: -0.049 local terms energy: -296.401509 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -95.401 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -946.397648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.397648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.397648 (E_RNA) where: Base-Base interactions energy: -661.152 where: short stacking energy: -286.961 Base-Backbone interact. energy: -0.036 local terms energy: -285.209383 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -90.210 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: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -890.245704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.245704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.245704 (E_RNA) where: Base-Base interactions energy: -607.966 where: short stacking energy: -265.279 Base-Backbone interact. energy: -1.372 local terms energy: -280.908464 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -83.574 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -829.278576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.278576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.278576 (E_RNA) where: Base-Base interactions energy: -559.014 where: short stacking energy: -243.846 Base-Backbone interact. energy: -0.332 local terms energy: -269.932171 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -80.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -794.244604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.244604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.244604 (E_RNA) where: Base-Base interactions energy: -554.972 where: short stacking energy: -224.309 Base-Backbone interact. energy: -0.375 local terms energy: -238.897770 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -69.045 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: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -736.075178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.075178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.075178 (E_RNA) where: Base-Base interactions energy: -492.912 where: short stacking energy: -222.445 Base-Backbone interact. energy: -0.176 local terms energy: -242.986863 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -60.921 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -453.061849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.061849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.061849 (E_RNA) where: Base-Base interactions energy: -270.864 where: short stacking energy: -133.014 Base-Backbone interact. energy: -0.197 local terms energy: -182.000572 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -23.131 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -415.586751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.586751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.586751 (E_RNA) where: Base-Base interactions energy: -236.828 where: short stacking energy: -114.074 Base-Backbone interact. energy: 2.286 local terms energy: -181.044938 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -235.111825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.111825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.111825 (E_RNA) where: Base-Base interactions energy: -88.618 where: short stacking energy: -57.581 Base-Backbone interact. energy: 0.122 local terms energy: -146.615564 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: 5.760 Dist. restrs. and SS energy: 0.000 (S_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: -229.560511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.560511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.560511 (E_RNA) where: Base-Base interactions energy: -70.981 where: short stacking energy: -63.700 Base-Backbone interact. energy: 0.146 local terms energy: -158.725724 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -4.330 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: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -985.822399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.822399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.822399 (E_RNA) where: Base-Base interactions energy: -680.695 where: short stacking energy: -287.753 Base-Backbone interact. energy: 0.186 local terms energy: -305.313051 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -62.374 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -94.081 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: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -953.586822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.586822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.586822 (E_RNA) where: Base-Base interactions energy: -653.737 where: short stacking energy: -284.870 Base-Backbone interact. energy: -0.621 local terms energy: -299.228340 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -86.455 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -875.436196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.436196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.436196 (E_RNA) where: Base-Base interactions energy: -613.196 where: short stacking energy: -258.186 Base-Backbone interact. energy: 0.015 local terms energy: -262.255330 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -79.969 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: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -849.982369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.982369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.982369 (E_RNA) where: Base-Base interactions energy: -563.684 where: short stacking energy: -242.950 Base-Backbone interact. energy: -1.612 local terms energy: -284.686578 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -58.843 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -77.147 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -809.281541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.281541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.281541 (E_RNA) where: Base-Base interactions energy: -590.807 where: short stacking energy: -228.537 Base-Backbone interact. energy: -1.060 local terms energy: -217.414587 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -727.551171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.551171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.551171 (E_RNA) where: Base-Base interactions energy: -500.005 where: short stacking energy: -223.004 Base-Backbone interact. energy: -0.514 local terms energy: -227.031721 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -69.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -425.850588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.850588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.850588 (E_RNA) where: Base-Base interactions energy: -246.000 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.828 local terms energy: -179.023170 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -404.503442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.503442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.503442 (E_RNA) where: Base-Base interactions energy: -223.310 where: short stacking energy: -108.824 Base-Backbone interact. energy: -1.046 local terms energy: -180.147591 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.000 (S_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: -228.494954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.494954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.494954 (E_RNA) where: Base-Base interactions energy: -89.243 where: short stacking energy: -57.402 Base-Backbone interact. energy: -0.584 local terms energy: -138.667769 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -54.432 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: 12.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -209.111386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.111386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.111386 (E_RNA) where: Base-Base interactions energy: -73.604 where: short stacking energy: -68.888 Base-Backbone interact. energy: 0.447 local terms energy: -135.954653 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: 6.316 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: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -982.668233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.668233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.668233 (E_RNA) where: Base-Base interactions energy: -679.013 where: short stacking energy: -298.568 Base-Backbone interact. energy: -0.673 local terms energy: -302.982048 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -63.079 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -93.487 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: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -933.768916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.768916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.768916 (E_RNA) where: Base-Base interactions energy: -630.628 where: short stacking energy: -261.723 Base-Backbone interact. energy: -0.773 local terms energy: -302.367459 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -66.465 flat angles P-C4'-P energy: -46.343 tors. eta vs tors. theta energy: -82.089 Dist. restrs. and SS energy: 0.000 (S_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: -879.392913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.392913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.392913 (E_RNA) where: Base-Base interactions energy: -613.209 where: short stacking energy: -248.095 Base-Backbone interact. energy: 1.686 local terms energy: -267.870428 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -831.812187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.812187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.812187 (E_RNA) where: Base-Base interactions energy: -564.847 where: short stacking energy: -258.133 Base-Backbone interact. energy: -0.703 local terms energy: -266.262186 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -84.261 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: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -800.648297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.648297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.648297 (E_RNA) where: Base-Base interactions energy: -551.097 where: short stacking energy: -220.013 Base-Backbone interact. energy: -0.370 local terms energy: -249.180659 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -63.392 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -721.808509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.808509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.808509 (E_RNA) where: Base-Base interactions energy: -488.577 where: short stacking energy: -209.560 Base-Backbone interact. energy: -0.595 local terms energy: -232.636298 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -63.004 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: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -421.191570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.191570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.191570 (E_RNA) where: Base-Base interactions energy: -246.516 where: short stacking energy: -103.843 Base-Backbone interact. energy: -0.647 local terms energy: -174.028232 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -18.468 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: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -424.872471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.872471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.872471 (E_RNA) where: Base-Base interactions energy: -234.945 where: short stacking energy: -125.030 Base-Backbone interact. energy: -1.306 local terms energy: -188.622159 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -22.263 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: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -224.155528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.155528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.155528 (E_RNA) where: Base-Base interactions energy: -73.740 where: short stacking energy: -69.617 Base-Backbone interact. energy: -1.954 local terms energy: -148.461282 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -207.240379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.240379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.240379 (E_RNA) where: Base-Base interactions energy: -68.310 where: short stacking energy: -39.172 Base-Backbone interact. energy: 5.914 local terms energy: -144.844670 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: 0.629 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: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -978.731607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.731607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.731607 (E_RNA) where: Base-Base interactions energy: -668.884 where: short stacking energy: -280.155 Base-Backbone interact. energy: 0.732 local terms energy: -310.580223 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -94.849 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: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -956.194207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.194207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.194207 (E_RNA) where: Base-Base interactions energy: -651.795 where: short stacking energy: -287.413 Base-Backbone interact. energy: -0.152 local terms energy: -304.247305 where: bonds (distance) C4'-P energy: -57.154 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -86.617 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: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -877.701463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.701463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.701463 (E_RNA) where: Base-Base interactions energy: -611.379 where: short stacking energy: -252.985 Base-Backbone interact. energy: -0.656 local terms energy: -265.666177 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -78.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -813.517451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.517451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.517451 (E_RNA) where: Base-Base interactions energy: -548.604 where: short stacking energy: -230.648 Base-Backbone interact. energy: -1.396 local terms energy: -263.517409 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -74.354 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: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -804.930433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.930433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.930433 (E_RNA) where: Base-Base interactions energy: -553.336 where: short stacking energy: -229.068 Base-Backbone interact. energy: -1.233 local terms energy: -250.361996 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -71.313 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: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -726.007160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.007160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.007160 (E_RNA) where: Base-Base interactions energy: -480.812 where: short stacking energy: -205.667 Base-Backbone interact. energy: -1.181 local terms energy: -244.014858 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -59.245 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -60.238 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -455.766904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.766904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.766904 (E_RNA) where: Base-Base interactions energy: -265.009 where: short stacking energy: -135.362 Base-Backbone interact. energy: -0.876 local terms energy: -189.881453 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.000 (S_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: 344 Temperature: 1.250000 Total energy: -461.746790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.746790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.746790 (E_RNA) where: Base-Base interactions energy: -291.511 where: short stacking energy: -147.452 Base-Backbone interact. energy: 0.600 local terms energy: -170.836020 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -27.411 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: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -255.738877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.738877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.738877 (E_RNA) where: Base-Base interactions energy: -104.348 where: short stacking energy: -88.483 Base-Backbone interact. energy: -2.373 local terms energy: -149.017069 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -12.101 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -243.737838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.737838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.737838 (E_RNA) where: Base-Base interactions energy: -97.747 where: short stacking energy: -72.325 Base-Backbone interact. energy: -2.248 local terms energy: -143.742243 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: 2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -970.397655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.397655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.397655 (E_RNA) where: Base-Base interactions energy: -661.838 where: short stacking energy: -283.689 Base-Backbone interact. energy: 0.203 local terms energy: -308.762128 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -91.372 Dist. restrs. and SS energy: 0.000 (S_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: 345 Temperature: 0.950000 Total energy: -898.479372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.479372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.479372 (E_RNA) where: Base-Base interactions energy: -620.855 where: short stacking energy: -260.881 Base-Backbone interact. energy: -0.777 local terms energy: -276.846540 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -84.803 Dist. restrs. and SS energy: 0.000 (S_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: 345 Temperature: 1.000000 Total energy: -926.821296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.821296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.821296 (E_RNA) where: Base-Base interactions energy: -639.609 where: short stacking energy: -266.857 Base-Backbone interact. energy: -2.686 local terms energy: -284.526739 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -88.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -818.024131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.024131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.024131 (E_RNA) where: Base-Base interactions energy: -565.710 where: short stacking energy: -235.027 Base-Backbone interact. energy: -1.073 local terms energy: -251.241585 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -805.421655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.421655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.421655 (E_RNA) where: Base-Base interactions energy: -539.057 where: short stacking energy: -231.456 Base-Backbone interact. energy: -0.262 local terms energy: -266.103283 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -62.630 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -73.626 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: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -684.424264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.424264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.424264 (E_RNA) where: Base-Base interactions energy: -452.087 where: short stacking energy: -197.080 Base-Backbone interact. energy: -0.361 local terms energy: -231.977037 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -58.460 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: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -429.977023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.977023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.977023 (E_RNA) where: Base-Base interactions energy: -236.375 where: short stacking energy: -108.758 Base-Backbone interact. energy: -0.259 local terms energy: -193.342575 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -20.613 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -400.597000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.597000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.597000 (E_RNA) where: Base-Base interactions energy: -224.454 where: short stacking energy: -117.026 Base-Backbone interact. energy: -1.526 local terms energy: -174.617218 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -19.251 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: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -236.520755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.520755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.520755 (E_RNA) where: Base-Base interactions energy: -97.065 where: short stacking energy: -70.183 Base-Backbone interact. energy: 0.186 local terms energy: -139.642078 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: 7.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -279.543548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.543548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.543548 (E_RNA) where: Base-Base interactions energy: -139.931 where: short stacking energy: -81.464 Base-Backbone interact. energy: 0.698 local terms energy: -140.310746 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -980.285202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.285202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.285202 (E_RNA) where: Base-Base interactions energy: -680.999 where: short stacking energy: -300.519 Base-Backbone interact. energy: -0.058 local terms energy: -299.228410 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -43.864 tors. eta vs tors. theta energy: -94.237 Dist. restrs. and SS energy: 0.000 (S_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: 346 Temperature: 0.950000 Total energy: -886.393910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.393910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.393910 (E_RNA) where: Base-Base interactions energy: -616.946 where: short stacking energy: -256.371 Base-Backbone interact. energy: -0.232 local terms energy: -269.215820 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -83.493 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: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -923.260083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.260083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.260083 (E_RNA) where: Base-Base interactions energy: -636.550 where: short stacking energy: -267.859 Base-Backbone interact. energy: -3.204 local terms energy: -283.506162 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -84.425 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: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -813.535714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.535714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.535714 (E_RNA) where: Base-Base interactions energy: -545.240 where: short stacking energy: -227.993 Base-Backbone interact. energy: -1.208 local terms energy: -267.087741 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -74.198 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: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -806.821874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.821874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.821874 (E_RNA) where: Base-Base interactions energy: -538.617 where: short stacking energy: -240.732 Base-Backbone interact. energy: 0.333 local terms energy: -268.538071 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -75.937 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: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -704.389612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.389612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.389612 (E_RNA) where: Base-Base interactions energy: -474.619 where: short stacking energy: -195.249 Base-Backbone interact. energy: -1.516 local terms energy: -228.254332 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -58.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -447.327562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.327562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.327562 (E_RNA) where: Base-Base interactions energy: -243.129 where: short stacking energy: -117.826 Base-Backbone interact. energy: -1.065 local terms energy: -203.133411 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -30.836 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -418.363950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.363950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.363950 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -127.600 Base-Backbone interact. energy: 0.541 local terms energy: -177.813173 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -24.300 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -337.976946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.976946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.976946 (E_RNA) where: Base-Base interactions energy: -171.297 where: short stacking energy: -94.958 Base-Backbone interact. energy: 2.705 local terms energy: -169.385633 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_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: 346 Temperature: 1.350000 Total energy: -233.895156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.895156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.895156 (E_RNA) where: Base-Base interactions energy: -79.903 where: short stacking energy: -63.424 Base-Backbone interact. energy: -0.469 local terms energy: -153.523787 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -1.394 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: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -978.706777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.706777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.706777 (E_RNA) where: Base-Base interactions energy: -668.013 where: short stacking energy: -288.234 Base-Backbone interact. energy: -1.266 local terms energy: -309.427537 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -48.523 tors. eta vs tors. theta energy: -98.068 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: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -922.856918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.856918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.856918 (E_RNA) where: Base-Base interactions energy: -642.054 where: short stacking energy: -259.338 Base-Backbone interact. energy: -0.011 local terms energy: -280.791818 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -79.977 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -899.107668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.107668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.107668 (E_RNA) where: Base-Base interactions energy: -619.610 where: short stacking energy: -262.096 Base-Backbone interact. energy: -1.403 local terms energy: -278.094088 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -62.142 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -83.744 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: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -839.068368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.068368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.068368 (E_RNA) where: Base-Base interactions energy: -564.457 where: short stacking energy: -266.416 Base-Backbone interact. energy: -1.096 local terms energy: -273.515331 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -84.604 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: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -815.185044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.185044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.185044 (E_RNA) where: Base-Base interactions energy: -550.553 where: short stacking energy: -228.057 Base-Backbone interact. energy: -1.037 local terms energy: -263.595298 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -69.599 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: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -723.053480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.053480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.053480 (E_RNA) where: Base-Base interactions energy: -476.210 where: short stacking energy: -212.710 Base-Backbone interact. energy: -0.818 local terms energy: -246.025302 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -58.193 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: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -448.719012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.719012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.719012 (E_RNA) where: Base-Base interactions energy: -276.162 where: short stacking energy: -135.868 Base-Backbone interact. energy: 0.270 local terms energy: -172.827028 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -29.443 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -379.462234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.462234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.462234 (E_RNA) where: Base-Base interactions energy: -215.331 where: short stacking energy: -117.007 Base-Backbone interact. energy: -1.027 local terms energy: -163.104715 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -366.408137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.408137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.408137 (E_RNA) where: Base-Base interactions energy: -212.830 where: short stacking energy: -99.570 Base-Backbone interact. energy: 0.756 local terms energy: -154.334900 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -15.962 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -218.819813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.819813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.819813 (E_RNA) where: Base-Base interactions energy: -68.619 where: short stacking energy: -62.200 Base-Backbone interact. energy: -0.520 local terms energy: -149.680862 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: 4.706 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: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -983.411894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.411894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.411894 (E_RNA) where: Base-Base interactions energy: -673.882 where: short stacking energy: -279.853 Base-Backbone interact. energy: -0.943 local terms energy: -308.586468 where: bonds (distance) C4'-P energy: -56.002 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -95.738 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: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -916.522000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.522000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.522000 (E_RNA) where: Base-Base interactions energy: -651.374 where: short stacking energy: -263.632 Base-Backbone interact. energy: -0.183 local terms energy: -264.965453 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -78.517 Dist. restrs. and SS energy: 0.000 (S_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: -875.083481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.083481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.083481 (E_RNA) where: Base-Base interactions energy: -614.009 where: short stacking energy: -264.108 Base-Backbone interact. energy: -0.586 local terms energy: -260.488024 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -77.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -837.140159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.140159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.140159 (E_RNA) where: Base-Base interactions energy: -564.641 where: short stacking energy: -252.941 Base-Backbone interact. energy: -0.197 local terms energy: -272.302362 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -77.108 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: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -803.358239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.358239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.358239 (E_RNA) where: Base-Base interactions energy: -553.543 where: short stacking energy: -236.846 Base-Backbone interact. energy: -0.857 local terms energy: -248.958223 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -69.467 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: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -708.218676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.218676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.218676 (E_RNA) where: Base-Base interactions energy: -469.653 where: short stacking energy: -222.309 Base-Backbone interact. energy: -0.930 local terms energy: -237.635545 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -65.938 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: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -464.004535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.004535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.004535 (E_RNA) where: Base-Base interactions energy: -292.726 where: short stacking energy: -128.133 Base-Backbone interact. energy: -1.500 local terms energy: -169.778042 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -357.723167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.723167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.723167 (E_RNA) where: Base-Base interactions energy: -188.777 where: short stacking energy: -105.315 Base-Backbone interact. energy: -0.001 local terms energy: -168.945238 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -12.060 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: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -347.156131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.156131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.156131 (E_RNA) where: Base-Base interactions energy: -185.393 where: short stacking energy: -107.624 Base-Backbone interact. energy: 0.854 local terms energy: -162.617169 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.000 (S_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: -215.903488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.903488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.903488 (E_RNA) where: Base-Base interactions energy: -67.326 where: short stacking energy: -58.693 Base-Backbone interact. energy: -0.569 local terms energy: -148.007740 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: 6.495 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: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -987.060070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.060070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.060070 (E_RNA) where: Base-Base interactions energy: -691.437 where: short stacking energy: -300.406 Base-Backbone interact. energy: -1.176 local terms energy: -294.447368 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -96.987 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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -941.714877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.714877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.714877 (E_RNA) where: Base-Base interactions energy: -654.675 where: short stacking energy: -275.641 Base-Backbone interact. energy: -1.086 local terms energy: -285.954304 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -83.879 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: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -868.997315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.997315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.997315 (E_RNA) where: Base-Base interactions energy: -605.494 where: short stacking energy: -249.811 Base-Backbone interact. energy: -1.620 local terms energy: -261.883274 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -75.380 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: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -835.925062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.925062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.925062 (E_RNA) where: Base-Base interactions energy: -583.682 where: short stacking energy: -243.619 Base-Backbone interact. energy: -0.325 local terms energy: -251.918569 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -69.960 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -807.773820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.773820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.773820 (E_RNA) where: Base-Base interactions energy: -561.716 where: short stacking energy: -224.077 Base-Backbone interact. energy: -1.183 local terms energy: -244.874697 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -76.528 Dist. restrs. and SS energy: 0.000 (S_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: 349 Temperature: 1.150000 Total energy: -728.577306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.577306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.577306 (E_RNA) where: Base-Base interactions energy: -490.192 where: short stacking energy: -211.483 Base-Backbone interact. energy: -0.861 local terms energy: -237.524652 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -70.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -483.399571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.399571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.399571 (E_RNA) where: Base-Base interactions energy: -287.518 where: short stacking energy: -138.865 Base-Backbone interact. energy: 0.873 local terms energy: -196.755335 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -374.226776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.226776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.226776 (E_RNA) where: Base-Base interactions energy: -183.524 where: short stacking energy: -111.497 Base-Backbone interact. energy: -1.166 local terms energy: -189.536792 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -372.747064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.747064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.747064 (E_RNA) where: Base-Base interactions energy: -202.357 where: short stacking energy: -90.503 Base-Backbone interact. energy: 0.289 local terms energy: -170.679504 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: 0.291 Dist. restrs. and SS energy: 0.000 (S_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: -226.120381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.120381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.120381 (E_RNA) where: Base-Base interactions energy: -76.653 where: short stacking energy: -74.823 Base-Backbone interact. energy: 1.397 local terms energy: -150.864155 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -3.488 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: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -983.691924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.691924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.691924 (E_RNA) where: Base-Base interactions energy: -695.213 where: short stacking energy: -304.592 Base-Backbone interact. energy: -0.026 local terms energy: -288.452874 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -92.523 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: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -933.155926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.155926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.155926 (E_RNA) where: Base-Base interactions energy: -644.899 where: short stacking energy: -267.549 Base-Backbone interact. energy: -0.334 local terms energy: -287.922259 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -85.155 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: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -884.879630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.879630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.879630 (E_RNA) where: Base-Base interactions energy: -593.544 where: short stacking energy: -265.463 Base-Backbone interact. energy: -1.446 local terms energy: -289.889392 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -62.734 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -78.540 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: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -823.098490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.098490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.098490 (E_RNA) where: Base-Base interactions energy: -560.167 where: short stacking energy: -220.863 Base-Backbone interact. energy: -0.328 local terms energy: -262.604042 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -818.381788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.381788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.381788 (E_RNA) where: Base-Base interactions energy: -556.319 where: short stacking energy: -242.268 Base-Backbone interact. energy: -0.470 local terms energy: -261.592661 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -70.749 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: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -717.164076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.164076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.164076 (E_RNA) where: Base-Base interactions energy: -459.312 where: short stacking energy: -213.091 Base-Backbone interact. energy: -2.939 local terms energy: -254.912213 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -63.972 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: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -472.947646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.947646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.947646 (E_RNA) where: Base-Base interactions energy: -284.827 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.359 local terms energy: -187.761910 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -37.127 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: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -344.693516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.693516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.693516 (E_RNA) where: Base-Base interactions energy: -169.395 where: short stacking energy: -106.450 Base-Backbone interact. energy: -1.842 local terms energy: -173.456834 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -12.581 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: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -365.220369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.220369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.220369 (E_RNA) where: Base-Base interactions energy: -202.501 where: short stacking energy: -107.674 Base-Backbone interact. energy: 0.396 local terms energy: -163.115841 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -13.605 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: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -222.070072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.070072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.070072 (E_RNA) where: Base-Base interactions energy: -89.081 where: short stacking energy: -72.900 Base-Backbone interact. energy: -1.032 local terms energy: -131.957622 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -5.744 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -989.208244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.208244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.208244 (E_RNA) where: Base-Base interactions energy: -688.379 where: short stacking energy: -302.241 Base-Backbone interact. energy: 0.013 local terms energy: -300.841869 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -94.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -939.260674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.260674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.260674 (E_RNA) where: Base-Base interactions energy: -660.076 where: short stacking energy: -271.395 Base-Backbone interact. energy: 0.162 local terms energy: -279.347183 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -81.075 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -868.723856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.723856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.723856 (E_RNA) where: Base-Base interactions energy: -592.936 where: short stacking energy: -257.444 Base-Backbone interact. energy: -1.013 local terms energy: -274.775368 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -81.274 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -839.174833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.174833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.174833 (E_RNA) where: Base-Base interactions energy: -575.738 where: short stacking energy: -241.814 Base-Backbone interact. energy: -0.852 local terms energy: -262.584892 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -73.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -802.938808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.938808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.938808 (E_RNA) where: Base-Base interactions energy: -542.919 where: short stacking energy: -237.281 Base-Backbone interact. energy: -1.335 local terms energy: -258.684719 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -66.462 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: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -729.543926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.543926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.543926 (E_RNA) where: Base-Base interactions energy: -487.613 where: short stacking energy: -236.582 Base-Backbone interact. energy: -0.621 local terms energy: -241.309254 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -67.399 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -480.127661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.127661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.127661 (E_RNA) where: Base-Base interactions energy: -305.349 where: short stacking energy: -157.090 Base-Backbone interact. energy: 1.748 local terms energy: -176.527216 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -31.386 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: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -404.216678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.216678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.216678 (E_RNA) where: Base-Base interactions energy: -248.372 where: short stacking energy: -140.680 Base-Backbone interact. energy: -0.384 local terms energy: -155.460276 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -18.108 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -335.521077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.521077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.521077 (E_RNA) where: Base-Base interactions energy: -171.831 where: short stacking energy: -104.985 Base-Backbone interact. energy: -0.717 local terms energy: -162.972533 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -221.015507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.015507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.015507 (E_RNA) where: Base-Base interactions energy: -74.881 where: short stacking energy: -67.503 Base-Backbone interact. energy: -0.864 local terms energy: -145.270063 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -6.766 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: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -986.368426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.368426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.368426 (E_RNA) where: Base-Base interactions energy: -684.608 where: short stacking energy: -292.718 Base-Backbone interact. energy: -0.126 local terms energy: -301.633902 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -93.170 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: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -934.281061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.281061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.281061 (E_RNA) where: Base-Base interactions energy: -639.378 where: short stacking energy: -272.127 Base-Backbone interact. energy: -0.773 local terms energy: -294.129704 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -86.068 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -859.510903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.510903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.510903 (E_RNA) where: Base-Base interactions energy: -593.701 where: short stacking energy: -251.918 Base-Backbone interact. energy: -0.569 local terms energy: -265.240621 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -78.669 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -857.310452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.310452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.310452 (E_RNA) where: Base-Base interactions energy: -597.645 where: short stacking energy: -260.225 Base-Backbone interact. energy: 2.049 local terms energy: -261.714599 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -79.624 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: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -787.681854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.681854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.681854 (E_RNA) where: Base-Base interactions energy: -535.011 where: short stacking energy: -224.642 Base-Backbone interact. energy: -1.849 local terms energy: -250.821519 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -65.754 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -700.981668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.981668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.981668 (E_RNA) where: Base-Base interactions energy: -477.008 where: short stacking energy: -216.553 Base-Backbone interact. energy: -0.252 local terms energy: -223.721878 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -60.979 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: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -480.650795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.650795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.650795 (E_RNA) where: Base-Base interactions energy: -286.615 where: short stacking energy: -165.101 Base-Backbone interact. energy: 2.248 local terms energy: -196.284084 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -38.245 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: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -395.752619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.752619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.752619 (E_RNA) where: Base-Base interactions energy: -231.246 where: short stacking energy: -114.381 Base-Backbone interact. energy: 1.107 local terms energy: -165.614297 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -13.480 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -341.709813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.709813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.709813 (E_RNA) where: Base-Base interactions energy: -166.820 where: short stacking energy: -102.893 Base-Backbone interact. energy: 0.175 local terms energy: -175.064540 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -17.301 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: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -226.468307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.468307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.468307 (E_RNA) where: Base-Base interactions energy: -86.607 where: short stacking energy: -55.842 Base-Backbone interact. energy: 0.787 local terms energy: -140.648377 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: 13.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -982.788714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.788714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.788714 (E_RNA) where: Base-Base interactions energy: -680.544 where: short stacking energy: -287.595 Base-Backbone interact. energy: -0.329 local terms energy: -301.915378 where: bonds (distance) C4'-P energy: -59.345 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -93.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -939.722614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.722614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.722614 (E_RNA) where: Base-Base interactions energy: -645.234 where: short stacking energy: -282.744 Base-Backbone interact. energy: -0.805 local terms energy: -293.684291 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -60.035 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -87.265 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: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -863.175724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.175724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.175724 (E_RNA) where: Base-Base interactions energy: -599.452 where: short stacking energy: -249.380 Base-Backbone interact. energy: -0.149 local terms energy: -263.574710 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -75.081 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: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -880.154659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.154659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.154659 (E_RNA) where: Base-Base interactions energy: -590.021 where: short stacking energy: -257.587 Base-Backbone interact. energy: -2.889 local terms energy: -287.244675 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -47.135 tors. eta vs tors. theta energy: -87.850 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: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -790.316075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.316075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.316075 (E_RNA) where: Base-Base interactions energy: -552.390 where: short stacking energy: -221.048 Base-Backbone interact. energy: -1.172 local terms energy: -236.753551 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -731.278497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.278497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.278497 (E_RNA) where: Base-Base interactions energy: -468.955 where: short stacking energy: -211.296 Base-Backbone interact. energy: -2.270 local terms energy: -260.054080 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -72.031 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -485.056363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.056363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.056363 (E_RNA) where: Base-Base interactions energy: -290.933 where: short stacking energy: -133.747 Base-Backbone interact. energy: -1.870 local terms energy: -192.253671 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -56.764 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -24.974 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: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -357.970061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.970061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.970061 (E_RNA) where: Base-Base interactions energy: -180.684 where: short stacking energy: -103.826 Base-Backbone interact. energy: -0.882 local terms energy: -176.404385 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -7.374 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: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -392.643783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.643783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.643783 (E_RNA) where: Base-Base interactions energy: -203.901 where: short stacking energy: -109.786 Base-Backbone interact. energy: -0.684 local terms energy: -188.058229 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -19.289 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: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -213.149278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.149278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.149278 (E_RNA) where: Base-Base interactions energy: -67.061 where: short stacking energy: -62.172 Base-Backbone interact. energy: -1.333 local terms energy: -144.755324 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -24.255 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: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -980.902827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.902827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.902827 (E_RNA) where: Base-Base interactions energy: -682.920 where: short stacking energy: -298.595 Base-Backbone interact. energy: -0.859 local terms energy: -297.123862 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -95.019 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: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -945.521952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.521952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.521952 (E_RNA) where: Base-Base interactions energy: -664.347 where: short stacking energy: -285.351 Base-Backbone interact. energy: -0.968 local terms energy: -280.206935 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -85.161 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -898.684125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.684125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.684125 (E_RNA) where: Base-Base interactions energy: -622.419 where: short stacking energy: -269.786 Base-Backbone interact. energy: -0.275 local terms energy: -275.990205 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -89.282 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: 354 Temperature: 1.050000 Total energy: -851.337986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.337986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.337986 (E_RNA) where: Base-Base interactions energy: -591.377 where: short stacking energy: -255.547 Base-Backbone interact. energy: -0.970 local terms energy: -258.991009 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -77.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -803.855551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.855551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.855551 (E_RNA) where: Base-Base interactions energy: -581.158 where: short stacking energy: -241.031 Base-Backbone interact. energy: 0.837 local terms energy: -223.535070 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -63.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -678.875392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.875392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.875392 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -207.682 Base-Backbone interact. energy: -1.725 local terms energy: -241.745558 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -62.538 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -505.780620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.780620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.780620 (E_RNA) where: Base-Base interactions energy: -319.071 where: short stacking energy: -151.854 Base-Backbone interact. energy: -0.219 local terms energy: -186.491276 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -26.514 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: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -374.519716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.519716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.519716 (E_RNA) where: Base-Base interactions energy: -211.287 where: short stacking energy: -117.751 Base-Backbone interact. energy: 0.909 local terms energy: -164.140797 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -13.538 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -413.204940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.204940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.204940 (E_RNA) where: Base-Base interactions energy: -236.277 where: short stacking energy: -124.104 Base-Backbone interact. energy: -0.288 local terms energy: -176.640380 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -20.750 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -228.611117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.611117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.611117 (E_RNA) where: Base-Base interactions energy: -79.817 where: short stacking energy: -62.899 Base-Backbone interact. energy: -2.701 local terms energy: -146.092849 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -984.962901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.962901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.962901 (E_RNA) where: Base-Base interactions energy: -682.049 where: short stacking energy: -299.240 Base-Backbone interact. energy: -1.127 local terms energy: -301.787371 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -95.498 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: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -923.569687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.569687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.569687 (E_RNA) where: Base-Base interactions energy: -628.211 where: short stacking energy: -276.573 Base-Backbone interact. energy: -0.437 local terms energy: -294.922590 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -85.135 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -927.099733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.099733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.099733 (E_RNA) where: Base-Base interactions energy: -650.781 where: short stacking energy: -279.890 Base-Backbone interact. energy: -1.551 local terms energy: -274.767440 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -80.687 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: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -855.874948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.874948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.874948 (E_RNA) where: Base-Base interactions energy: -579.034 where: short stacking energy: -248.122 Base-Backbone interact. energy: 0.562 local terms energy: -277.402703 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -79.463 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: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -792.926629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.926629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.926629 (E_RNA) where: Base-Base interactions energy: -555.302 where: short stacking energy: -217.919 Base-Backbone interact. energy: -0.467 local terms energy: -237.157510 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -65.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -681.524399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.524399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.524399 (E_RNA) where: Base-Base interactions energy: -462.810 where: short stacking energy: -212.400 Base-Backbone interact. energy: -0.994 local terms energy: -217.720019 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -59.202 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: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -485.190874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.190874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.190874 (E_RNA) where: Base-Base interactions energy: -277.697 where: short stacking energy: -131.064 Base-Backbone interact. energy: -1.722 local terms energy: -205.772094 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -29.438 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: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -406.469121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.469121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.469121 (E_RNA) where: Base-Base interactions energy: -211.888 where: short stacking energy: -116.737 Base-Backbone interact. energy: -0.622 local terms energy: -193.959542 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -27.949 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: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -339.442410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.442410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.442410 (E_RNA) where: Base-Base interactions energy: -169.767 where: short stacking energy: -90.130 Base-Backbone interact. energy: 0.408 local terms energy: -170.083365 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_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: 355 Temperature: 1.350000 Total energy: -229.909779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.909779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.909779 (E_RNA) where: Base-Base interactions energy: -87.735 where: short stacking energy: -60.243 Base-Backbone interact. energy: 1.380 local terms energy: -143.554372 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: 1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -982.042169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.042169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.042169 (E_RNA) where: Base-Base interactions energy: -693.375 where: short stacking energy: -301.525 Base-Backbone interact. energy: -0.010 local terms energy: -288.657856 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -92.375 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: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -899.739752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.739752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.739752 (E_RNA) where: Base-Base interactions energy: -602.916 where: short stacking energy: -259.879 Base-Backbone interact. energy: -0.959 local terms energy: -295.865292 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -81.936 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: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -924.384933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.384933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.384933 (E_RNA) where: Base-Base interactions energy: -641.667 where: short stacking energy: -277.916 Base-Backbone interact. energy: -1.808 local terms energy: -280.909932 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -79.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -857.449414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.449414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.449414 (E_RNA) where: Base-Base interactions energy: -583.961 where: short stacking energy: -250.303 Base-Backbone interact. energy: -0.488 local terms energy: -273.000472 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -60.691 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -78.944 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: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -792.117973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.117973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.117973 (E_RNA) where: Base-Base interactions energy: -553.726 where: short stacking energy: -220.758 Base-Backbone interact. energy: -0.501 local terms energy: -237.890048 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -56.879 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -687.175865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.175865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.175865 (E_RNA) where: Base-Base interactions energy: -461.961 where: short stacking energy: -213.461 Base-Backbone interact. energy: -0.518 local terms energy: -224.696358 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -69.700 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: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -442.744492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.744492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.744492 (E_RNA) where: Base-Base interactions energy: -247.711 where: short stacking energy: -137.684 Base-Backbone interact. energy: 1.482 local terms energy: -196.515012 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -24.271 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -364.735165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.735165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.735165 (E_RNA) where: Base-Base interactions energy: -198.387 where: short stacking energy: -100.684 Base-Backbone interact. energy: 0.884 local terms energy: -167.231983 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -11.470 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -338.468565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.468565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.468565 (E_RNA) where: Base-Base interactions energy: -186.366 where: short stacking energy: -96.678 Base-Backbone interact. energy: -0.418 local terms energy: -151.684407 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -235.307268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.307268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.307268 (E_RNA) where: Base-Base interactions energy: -77.960 where: short stacking energy: -73.831 Base-Backbone interact. energy: -0.604 local terms energy: -156.743648 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -11.295 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: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -987.923067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.923067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.923067 (E_RNA) where: Base-Base interactions energy: -690.334 where: short stacking energy: -282.432 Base-Backbone interact. energy: -1.415 local terms energy: -296.174399 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -59.701 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -91.152 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: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -924.131488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.131488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.131488 (E_RNA) where: Base-Base interactions energy: -639.338 where: short stacking energy: -278.310 Base-Backbone interact. energy: -0.705 local terms energy: -284.088941 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -82.805 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: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -878.344278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.344278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.344278 (E_RNA) where: Base-Base interactions energy: -599.718 where: short stacking energy: -259.698 Base-Backbone interact. energy: -0.619 local terms energy: -278.007448 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -85.375 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: 357 Temperature: 1.050000 Total energy: -850.458293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.458293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.458293 (E_RNA) where: Base-Base interactions energy: -579.328 where: short stacking energy: -258.799 Base-Backbone interact. energy: -1.732 local terms energy: -269.398807 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -74.538 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: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -773.113523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.113523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.113523 (E_RNA) where: Base-Base interactions energy: -545.293 where: short stacking energy: -211.573 Base-Backbone interact. energy: -0.520 local terms energy: -227.300259 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -56.790 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -672.198406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.198406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.198406 (E_RNA) where: Base-Base interactions energy: -427.138 where: short stacking energy: -210.847 Base-Backbone interact. energy: -0.486 local terms energy: -244.574894 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -63.447 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: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -431.084382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.084382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.084382 (E_RNA) where: Base-Base interactions energy: -243.480 where: short stacking energy: -122.336 Base-Backbone interact. energy: -1.165 local terms energy: -186.439987 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -23.156 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -335.980257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.980257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.980257 (E_RNA) where: Base-Base interactions energy: -164.165 where: short stacking energy: -94.660 Base-Backbone interact. energy: -0.089 local terms energy: -171.726158 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -11.945 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -354.034335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.034335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.034335 (E_RNA) where: Base-Base interactions energy: -171.098 where: short stacking energy: -95.271 Base-Backbone interact. energy: -0.003 local terms energy: -182.934020 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -8.357 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -220.731326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.731326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.731326 (E_RNA) where: Base-Base interactions energy: -73.467 where: short stacking energy: -65.964 Base-Backbone interact. energy: 0.371 local terms energy: -147.635318 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: 1.287 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: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -981.521715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.521715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.521715 (E_RNA) where: Base-Base interactions energy: -679.483 where: short stacking energy: -286.244 Base-Backbone interact. energy: -0.953 local terms energy: -301.085558 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -93.083 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: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -936.067459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.067459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.067459 (E_RNA) where: Base-Base interactions energy: -646.100 where: short stacking energy: -270.697 Base-Backbone interact. energy: -1.633 local terms energy: -288.334577 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -84.277 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: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -868.243313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.243313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.243313 (E_RNA) where: Base-Base interactions energy: -592.747 where: short stacking energy: -252.067 Base-Backbone interact. energy: -0.440 local terms energy: -275.056304 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -77.602 Dist. restrs. and SS energy: 0.000 (S_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: 358 Temperature: 1.050000 Total energy: -857.095907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.095907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.095907 (E_RNA) where: Base-Base interactions energy: -596.664 where: short stacking energy: -253.091 Base-Backbone interact. energy: -1.569 local terms energy: -258.862109 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -77.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -779.641764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.641764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.641764 (E_RNA) where: Base-Base interactions energy: -542.327 where: short stacking energy: -222.908 Base-Backbone interact. energy: -1.095 local terms energy: -236.219785 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -63.171 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: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -665.158248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.158248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.158248 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -186.324 Base-Backbone interact. energy: -1.071 local terms energy: -238.462318 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -56.196 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: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -451.388974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.388974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.388974 (E_RNA) where: Base-Base interactions energy: -272.075 where: short stacking energy: -128.372 Base-Backbone interact. energy: 1.895 local terms energy: -181.209408 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -17.945 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: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -332.589750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.589750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.589750 (E_RNA) where: Base-Base interactions energy: -153.098 where: short stacking energy: -98.412 Base-Backbone interact. energy: -0.465 local terms energy: -179.026676 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -11.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -375.385107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.385107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.385107 (E_RNA) where: Base-Base interactions energy: -220.834 where: short stacking energy: -107.853 Base-Backbone interact. energy: -0.804 local terms energy: -153.747842 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -224.843681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.843681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.843681 (E_RNA) where: Base-Base interactions energy: -89.351 where: short stacking energy: -71.530 Base-Backbone interact. energy: -1.274 local terms energy: -134.218823 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: 5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -976.585626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.585626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.585626 (E_RNA) where: Base-Base interactions energy: -682.904 where: short stacking energy: -301.356 Base-Backbone interact. energy: -0.530 local terms energy: -293.152315 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -95.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -935.483853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.483853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.483853 (E_RNA) where: Base-Base interactions energy: -650.538 where: short stacking energy: -264.653 Base-Backbone interact. energy: -1.109 local terms energy: -283.837818 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -80.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -846.771392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.771392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.771392 (E_RNA) where: Base-Base interactions energy: -570.074 where: short stacking energy: -248.641 Base-Backbone interact. energy: -0.750 local terms energy: -275.947637 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -73.692 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: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -794.709717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.709717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.709717 (E_RNA) where: Base-Base interactions energy: -544.012 where: short stacking energy: -222.600 Base-Backbone interact. energy: -0.848 local terms energy: -249.849452 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -862.186220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.186220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.186220 (E_RNA) where: Base-Base interactions energy: -579.227 where: short stacking energy: -251.271 Base-Backbone interact. energy: -0.797 local terms energy: -282.162055 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -85.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -679.865574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.865574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.865574 (E_RNA) where: Base-Base interactions energy: -451.093 where: short stacking energy: -194.678 Base-Backbone interact. energy: -0.242 local terms energy: -228.531191 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -60.674 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: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -457.591998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.591998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.591998 (E_RNA) where: Base-Base interactions energy: -259.151 where: short stacking energy: -119.462 Base-Backbone interact. energy: 0.890 local terms energy: -199.330353 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -386.358919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.358919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.358919 (E_RNA) where: Base-Base interactions energy: -208.206 where: short stacking energy: -102.372 Base-Backbone interact. energy: 2.014 local terms energy: -180.166293 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -16.711 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: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -302.818892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.818892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.818892 (E_RNA) where: Base-Base interactions energy: -163.320 where: short stacking energy: -82.174 Base-Backbone interact. energy: -0.222 local terms energy: -139.277370 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: 5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -221.208754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.208754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.208754 (E_RNA) where: Base-Base interactions energy: -78.141 where: short stacking energy: -68.616 Base-Backbone interact. energy: -0.995 local terms energy: -142.072647 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -0.478 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: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -989.777165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.777165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.777165 (E_RNA) where: Base-Base interactions energy: -678.838 where: short stacking energy: -284.858 Base-Backbone interact. energy: -0.056 local terms energy: -310.882513 where: bonds (distance) C4'-P energy: -58.601 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -46.952 tors. eta vs tors. theta energy: -93.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -922.141635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.141635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.141635 (E_RNA) where: Base-Base interactions energy: -635.951 where: short stacking energy: -274.164 Base-Backbone interact. energy: -0.919 local terms energy: -285.271400 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -45.925 tors. eta vs tors. theta energy: -86.844 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: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -874.415731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.415731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.415731 (E_RNA) where: Base-Base interactions energy: -615.015 where: short stacking energy: -262.477 Base-Backbone interact. energy: -0.514 local terms energy: -258.886444 where: bonds (distance) C4'-P energy: -52.772 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -76.895 Dist. restrs. and SS energy: 0.000 (S_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: 360 Temperature: 1.050000 Total energy: -791.282261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.282261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.282261 (E_RNA) where: Base-Base interactions energy: -538.875 where: short stacking energy: -224.930 Base-Backbone interact. energy: -0.957 local terms energy: -251.450811 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -69.629 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: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -840.084327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.084327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.084327 (E_RNA) where: Base-Base interactions energy: -581.344 where: short stacking energy: -248.700 Base-Backbone interact. energy: -0.559 local terms energy: -258.181080 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -79.579 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: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -677.954145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.954145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.954145 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -187.302 Base-Backbone interact. energy: -1.438 local terms energy: -232.038627 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -60.223 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -404.771537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.771537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.771537 (E_RNA) where: Base-Base interactions energy: -229.524 where: short stacking energy: -129.302 Base-Backbone interact. energy: -1.215 local terms energy: -174.032289 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -16.643 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: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -387.074991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.074991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.074991 (E_RNA) where: Base-Base interactions energy: -219.468 where: short stacking energy: -100.703 Base-Backbone interact. energy: 0.369 local terms energy: -167.975752 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -13.438 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -326.266173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.266173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.266173 (E_RNA) where: Base-Base interactions energy: -174.614 where: short stacking energy: -92.103 Base-Backbone interact. energy: -1.952 local terms energy: -149.700014 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -0.870 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -221.923978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.923978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.923978 (E_RNA) where: Base-Base interactions energy: -76.104 where: short stacking energy: -62.065 Base-Backbone interact. energy: -0.238 local terms energy: -145.581994 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: 4.627 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: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -979.023013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.023013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.023013 (E_RNA) where: Base-Base interactions energy: -678.987 where: short stacking energy: -288.572 Base-Backbone interact. energy: -0.007 local terms energy: -300.028887 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -93.296 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: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -900.806131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.806131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.806131 (E_RNA) where: Base-Base interactions energy: -624.440 where: short stacking energy: -272.596 Base-Backbone interact. energy: -0.190 local terms energy: -276.176191 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -81.095 Dist. restrs. and SS energy: 0.000 (S_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: 361 Temperature: 1.000000 Total energy: -913.725507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.725507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.725507 (E_RNA) where: Base-Base interactions energy: -632.135 where: short stacking energy: -269.216 Base-Backbone interact. energy: -2.228 local terms energy: -279.362395 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -84.220 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: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -864.277939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.277939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.277939 (E_RNA) where: Base-Base interactions energy: -604.524 where: short stacking energy: -250.590 Base-Backbone interact. energy: -0.598 local terms energy: -259.155561 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -76.180 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: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -799.726928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.726928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.726928 (E_RNA) where: Base-Base interactions energy: -557.659 where: short stacking energy: -245.735 Base-Backbone interact. energy: -1.222 local terms energy: -240.846074 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -75.625 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: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -665.849238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.849238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.849238 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -200.102 Base-Backbone interact. energy: -1.027 local terms energy: -233.821378 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -59.439 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: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -396.236442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.236442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.236442 (E_RNA) where: Base-Base interactions energy: -217.675 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.621 local terms energy: -177.940901 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -22.646 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -422.518244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.518244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.518244 (E_RNA) where: Base-Base interactions energy: -239.301 where: short stacking energy: -111.913 Base-Backbone interact. energy: 1.005 local terms energy: -184.222353 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -24.254 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: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -318.809890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.809890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.809890 (E_RNA) where: Base-Base interactions energy: -155.906 where: short stacking energy: -98.072 Base-Backbone interact. energy: -2.375 local terms energy: -160.529705 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -25.775 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: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -212.172004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.172004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.172004 (E_RNA) where: Base-Base interactions energy: -89.302 where: short stacking energy: -60.981 Base-Backbone interact. energy: -1.290 local terms energy: -121.580484 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: 10.581 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -979.689742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.689742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.689742 (E_RNA) where: Base-Base interactions energy: -677.293 where: short stacking energy: -284.488 Base-Backbone interact. energy: -0.325 local terms energy: -302.071546 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -48.378 tors. eta vs tors. theta energy: -95.984 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -911.569766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.569766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.569766 (E_RNA) where: Base-Base interactions energy: -622.620 where: short stacking energy: -266.019 Base-Backbone interact. energy: -2.172 local terms energy: -286.777450 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -81.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -901.824793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.824793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.824793 (E_RNA) where: Base-Base interactions energy: -630.227 where: short stacking energy: -273.062 Base-Backbone interact. energy: -0.929 local terms energy: -270.668708 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -87.034 Dist. restrs. and SS energy: 0.000 (S_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: -881.797486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.797486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.797486 (E_RNA) where: Base-Base interactions energy: -604.745 where: short stacking energy: -262.224 Base-Backbone interact. energy: -0.390 local terms energy: -276.662719 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -86.978 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -809.072072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.072072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.072072 (E_RNA) where: Base-Base interactions energy: -567.612 where: short stacking energy: -223.026 Base-Backbone interact. energy: -1.541 local terms energy: -239.919138 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -68.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -634.031560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.031560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.031560 (E_RNA) where: Base-Base interactions energy: -414.481 where: short stacking energy: -187.427 Base-Backbone interact. energy: -1.088 local terms energy: -218.462569 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -52.312 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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -454.462149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.462149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.462149 (E_RNA) where: Base-Base interactions energy: -258.004 where: short stacking energy: -116.814 Base-Backbone interact. energy: -0.674 local terms energy: -195.784896 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -354.446194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.446194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.446194 (E_RNA) where: Base-Base interactions energy: -191.558 where: short stacking energy: -97.655 Base-Backbone interact. energy: 2.063 local terms energy: -164.951043 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: 0.045 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: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -280.700429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.700429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.700429 (E_RNA) where: Base-Base interactions energy: -124.028 where: short stacking energy: -52.434 Base-Backbone interact. energy: -2.153 local terms energy: -154.519895 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: 4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -267.200931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.200931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.200931 (E_RNA) where: Base-Base interactions energy: -135.162 where: short stacking energy: -70.919 Base-Backbone interact. energy: -1.700 local terms energy: -130.338682 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: 3.833 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -977.334569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.334569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.334569 (E_RNA) where: Base-Base interactions energy: -679.797 where: short stacking energy: -288.059 Base-Backbone interact. energy: -0.113 local terms energy: -297.424428 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -95.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -936.672428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.672428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.672428 (E_RNA) where: Base-Base interactions energy: -640.337 where: short stacking energy: -283.726 Base-Backbone interact. energy: -0.865 local terms energy: -295.470277 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -88.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -881.241203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.241203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.241203 (E_RNA) where: Base-Base interactions energy: -593.688 where: short stacking energy: -252.378 Base-Backbone interact. energy: -2.101 local terms energy: -285.452608 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -80.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -870.737288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.737288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.737288 (E_RNA) where: Base-Base interactions energy: -586.578 where: short stacking energy: -256.506 Base-Backbone interact. energy: -0.936 local terms energy: -283.223257 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -83.293 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: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -792.256803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.256803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.256803 (E_RNA) where: Base-Base interactions energy: -565.025 where: short stacking energy: -226.400 Base-Backbone interact. energy: 1.367 local terms energy: -228.598927 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -643.367658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.367658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.367658 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -190.422 Base-Backbone interact. energy: -0.540 local terms energy: -229.096410 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -55.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -485.172446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.172446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.172446 (E_RNA) where: Base-Base interactions energy: -296.828 where: short stacking energy: -118.360 Base-Backbone interact. energy: -1.153 local terms energy: -187.191343 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -17.450 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -392.414393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.414393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.414393 (E_RNA) where: Base-Base interactions energy: -220.903 where: short stacking energy: -99.715 Base-Backbone interact. energy: -1.680 local terms energy: -169.831009 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_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: 363 Temperature: 1.300000 Total energy: -260.221376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.221376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.221376 (E_RNA) where: Base-Base interactions energy: -95.847 where: short stacking energy: -78.446 Base-Backbone interact. energy: 1.670 local terms energy: -166.044933 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -8.991 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -217.642580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.642580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.642580 (E_RNA) where: Base-Base interactions energy: -77.642 where: short stacking energy: -47.258 Base-Backbone interact. energy: -1.006 local terms energy: -138.994216 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: 4.704 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: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -970.630087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.630087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.630087 (E_RNA) where: Base-Base interactions energy: -671.568 where: short stacking energy: -289.548 Base-Backbone interact. energy: -0.316 local terms energy: -298.746894 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -94.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -941.962375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.962375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.962375 (E_RNA) where: Base-Base interactions energy: -652.238 where: short stacking energy: -288.408 Base-Backbone interact. energy: -1.656 local terms energy: -288.068412 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -83.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -912.480044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.480044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.480044 (E_RNA) where: Base-Base interactions energy: -623.445 where: short stacking energy: -271.558 Base-Backbone interact. energy: 0.187 local terms energy: -289.221635 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -88.136 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -892.258955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.258955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.258955 (E_RNA) where: Base-Base interactions energy: -613.078 where: short stacking energy: -274.319 Base-Backbone interact. energy: -0.220 local terms energy: -278.960793 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -82.202 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: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -802.902886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.902886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.902886 (E_RNA) where: Base-Base interactions energy: -553.612 where: short stacking energy: -218.314 Base-Backbone interact. energy: -0.083 local terms energy: -249.208387 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -60.696 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -634.182115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.182115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.182115 (E_RNA) where: Base-Base interactions energy: -416.878 where: short stacking energy: -180.595 Base-Backbone interact. energy: -0.363 local terms energy: -216.940561 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -53.450 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -474.326755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.326755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.326755 (E_RNA) where: Base-Base interactions energy: -286.167 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.433 local terms energy: -187.727691 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -31.915 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -408.092263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.092263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.092263 (E_RNA) where: Base-Base interactions energy: -237.912 where: short stacking energy: -132.955 Base-Backbone interact. energy: 0.658 local terms energy: -170.839027 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_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: -241.356398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.356398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.356398 (E_RNA) where: Base-Base interactions energy: -85.968 where: short stacking energy: -64.027 Base-Backbone interact. energy: -1.549 local terms energy: -153.839544 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -4.179 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -254.443184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.443184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.443184 (E_RNA) where: Base-Base interactions energy: -97.528 where: short stacking energy: -48.919 Base-Backbone interact. energy: 6.019 local terms energy: -162.933416 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: 2.003 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: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -970.628218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.628218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.628218 (E_RNA) where: Base-Base interactions energy: -681.492 where: short stacking energy: -293.852 Base-Backbone interact. energy: -1.736 local terms energy: -287.400615 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -96.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -934.148613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.148613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.148613 (E_RNA) where: Base-Base interactions energy: -655.176 where: short stacking energy: -276.795 Base-Backbone interact. energy: -1.548 local terms energy: -277.424678 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -82.409 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -886.844681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.844681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.844681 (E_RNA) where: Base-Base interactions energy: -604.149 where: short stacking energy: -261.568 Base-Backbone interact. energy: -0.409 local terms energy: -282.286379 where: bonds (distance) C4'-P energy: -53.085 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -80.720 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -885.141584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.141584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.141584 (E_RNA) where: Base-Base interactions energy: -609.215 where: short stacking energy: -273.311 Base-Backbone interact. energy: 2.505 local terms energy: -278.431908 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -85.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -802.644374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.644374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.644374 (E_RNA) where: Base-Base interactions energy: -566.862 where: short stacking energy: -233.402 Base-Backbone interact. energy: -0.579 local terms energy: -235.202997 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -72.037 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: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -610.013873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.013873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.013873 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -172.371 Base-Backbone interact. energy: -2.435 local terms energy: -197.570757 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -39.637 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: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -450.536587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.536587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.536587 (E_RNA) where: Base-Base interactions energy: -255.976 where: short stacking energy: -128.793 Base-Backbone interact. energy: -1.896 local terms energy: -192.665326 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -23.476 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: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -384.483396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.483396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.483396 (E_RNA) where: Base-Base interactions energy: -207.679 where: short stacking energy: -109.124 Base-Backbone interact. energy: -0.466 local terms energy: -176.338623 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -7.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -236.094770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.094770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.094770 (E_RNA) where: Base-Base interactions energy: -99.411 where: short stacking energy: -84.688 Base-Backbone interact. energy: -0.267 local terms energy: -136.416805 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -8.754 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: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -232.227589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.227589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.227589 (E_RNA) where: Base-Base interactions energy: -83.137 where: short stacking energy: -72.376 Base-Backbone interact. energy: -0.598 local terms energy: -148.492482 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: 1.359 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: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -975.439323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.439323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.439323 (E_RNA) where: Base-Base interactions energy: -676.509 where: short stacking energy: -283.672 Base-Backbone interact. energy: -0.126 local terms energy: -298.804340 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -94.936 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: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -921.870246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.870246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.870246 (E_RNA) where: Base-Base interactions energy: -636.899 where: short stacking energy: -270.997 Base-Backbone interact. energy: -0.823 local terms energy: -284.147515 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -84.879 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -895.964275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.964275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.964275 (E_RNA) where: Base-Base interactions energy: -622.266 where: short stacking energy: -281.321 Base-Backbone interact. energy: -1.366 local terms energy: -272.331712 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -85.260 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: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -876.801599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.801599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.801599 (E_RNA) where: Base-Base interactions energy: -618.751 where: short stacking energy: -274.799 Base-Backbone interact. energy: -0.967 local terms energy: -257.082956 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -85.669 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -811.354662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.354662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.354662 (E_RNA) where: Base-Base interactions energy: -550.522 where: short stacking energy: -225.073 Base-Backbone interact. energy: -1.075 local terms energy: -259.758616 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -71.476 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -646.822143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.822143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.822143 (E_RNA) where: Base-Base interactions energy: -452.688 where: short stacking energy: -187.832 Base-Backbone interact. energy: -0.876 local terms energy: -193.258254 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -41.858 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: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -429.496503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.496503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.496503 (E_RNA) where: Base-Base interactions energy: -243.351 where: short stacking energy: -132.135 Base-Backbone interact. energy: -0.964 local terms energy: -185.181308 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -24.694 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: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -406.124309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.124309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.124309 (E_RNA) where: Base-Base interactions energy: -239.843 where: short stacking energy: -124.151 Base-Backbone interact. energy: 0.483 local terms energy: -166.764556 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -17.137 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: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -264.694590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.694590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.694590 (E_RNA) where: Base-Base interactions energy: -98.188 where: short stacking energy: -71.877 Base-Backbone interact. energy: -0.009 local terms energy: -166.497968 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: 0.626 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: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -232.937456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.937456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.937456 (E_RNA) where: Base-Base interactions energy: -87.365 where: short stacking energy: -72.766 Base-Backbone interact. energy: -0.984 local terms energy: -144.588729 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -1.103 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: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -979.856865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.856865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.856865 (E_RNA) where: Base-Base interactions energy: -678.262 where: short stacking energy: -286.897 Base-Backbone interact. energy: -0.171 local terms energy: -301.423927 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -47.254 tors. eta vs tors. theta energy: -93.079 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: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -931.458716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.458716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.458716 (E_RNA) where: Base-Base interactions energy: -638.527 where: short stacking energy: -283.339 Base-Backbone interact. energy: -0.831 local terms energy: -292.100615 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -82.178 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: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -905.643526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.643526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.643526 (E_RNA) where: Base-Base interactions energy: -631.691 where: short stacking energy: -269.195 Base-Backbone interact. energy: -1.991 local terms energy: -271.961261 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -80.186 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: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -839.111851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.111851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.111851 (E_RNA) where: Base-Base interactions energy: -578.641 where: short stacking energy: -238.072 Base-Backbone interact. energy: 0.430 local terms energy: -260.900623 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -73.670 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: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -840.898591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.898591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.898591 (E_RNA) where: Base-Base interactions energy: -581.551 where: short stacking energy: -256.893 Base-Backbone interact. energy: -1.703 local terms energy: -257.644933 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -75.315 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: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -662.482880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.482880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.482880 (E_RNA) where: Base-Base interactions energy: -440.180 where: short stacking energy: -196.533 Base-Backbone interact. energy: 0.745 local terms energy: -223.047982 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -53.466 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -433.468680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.468680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.468680 (E_RNA) where: Base-Base interactions energy: -242.164 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.567 local terms energy: -190.737885 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -19.833 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -430.514516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.514516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.514516 (E_RNA) where: Base-Base interactions energy: -274.800 where: short stacking energy: -134.592 Base-Backbone interact. energy: 0.590 local terms energy: -156.304554 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -25.848 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -305.702676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.702676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.702676 (E_RNA) where: Base-Base interactions energy: -155.479 where: short stacking energy: -98.230 Base-Backbone interact. energy: 0.112 local terms energy: -150.335604 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -11.686 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: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -225.961327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.961327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.961327 (E_RNA) where: Base-Base interactions energy: -104.677 where: short stacking energy: -78.840 Base-Backbone interact. energy: 0.157 local terms energy: -121.440790 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: 8.156 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: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -990.774175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.774175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.774175 (E_RNA) where: Base-Base interactions energy: -678.437 where: short stacking energy: -295.364 Base-Backbone interact. energy: -0.243 local terms energy: -312.093989 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -65.011 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -97.365 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: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -945.587731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.587731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.587731 (E_RNA) where: Base-Base interactions energy: -655.633 where: short stacking energy: -281.428 Base-Backbone interact. energy: -0.834 local terms energy: -289.120641 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -86.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -884.657825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.657825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.657825 (E_RNA) where: Base-Base interactions energy: -613.724 where: short stacking energy: -270.986 Base-Backbone interact. energy: -0.061 local terms energy: -270.873584 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -85.923 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -810.493482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.493482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.493482 (E_RNA) where: Base-Base interactions energy: -564.916 where: short stacking energy: -236.910 Base-Backbone interact. energy: -0.257 local terms energy: -245.320716 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -65.751 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: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -849.446925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.446925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.446925 (E_RNA) where: Base-Base interactions energy: -588.125 where: short stacking energy: -249.920 Base-Backbone interact. energy: -0.962 local terms energy: -260.359695 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -78.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -621.612749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.612749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.612749 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -178.474 Base-Backbone interact. energy: -0.186 local terms energy: -205.557436 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -45.513 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: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -483.709700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.709700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.709700 (E_RNA) where: Base-Base interactions energy: -283.502 where: short stacking energy: -142.457 Base-Backbone interact. energy: 2.493 local terms energy: -202.701046 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -30.605 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: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -410.506640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.506640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.506640 (E_RNA) where: Base-Base interactions energy: -234.955 where: short stacking energy: -129.691 Base-Backbone interact. energy: 1.893 local terms energy: -177.444323 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -329.007565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.007565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.007565 (E_RNA) where: Base-Base interactions energy: -156.464 where: short stacking energy: -83.404 Base-Backbone interact. energy: -0.267 local terms energy: -172.276638 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -245.344178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.344178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.344178 (E_RNA) where: Base-Base interactions energy: -104.044 where: short stacking energy: -51.407 Base-Backbone interact. energy: 0.735 local terms energy: -142.035087 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: 9.054 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: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -993.382999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.382999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.382999 (E_RNA) where: Base-Base interactions energy: -688.801 where: short stacking energy: -290.471 Base-Backbone interact. energy: -0.356 local terms energy: -304.226331 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -94.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -954.047859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.047859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.047859 (E_RNA) where: Base-Base interactions energy: -656.417 where: short stacking energy: -288.128 Base-Backbone interact. energy: -1.624 local terms energy: -296.007275 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -92.357 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: 369 Temperature: 1.000000 Total energy: -876.186958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.186958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.186958 (E_RNA) where: Base-Base interactions energy: -595.086 where: short stacking energy: -257.894 Base-Backbone interact. energy: -0.274 local terms energy: -280.827021 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -86.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -865.741292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.741292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.741292 (E_RNA) where: Base-Base interactions energy: -599.223 where: short stacking energy: -240.949 Base-Backbone interact. energy: -1.648 local terms energy: -264.870800 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -78.123 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: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -799.013691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.013691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.013691 (E_RNA) where: Base-Base interactions energy: -546.007 where: short stacking energy: -222.307 Base-Backbone interact. energy: -0.855 local terms energy: -252.152030 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -62.927 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: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -640.136714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.136714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.136714 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -188.280 Base-Backbone interact. energy: -0.412 local terms energy: -224.714704 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -52.391 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: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -535.272829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.272829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.272829 (E_RNA) where: Base-Base interactions energy: -325.353 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.837 local terms energy: -209.082803 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -32.360 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -437.895962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.895962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.895962 (E_RNA) where: Base-Base interactions energy: -254.874 where: short stacking energy: -132.882 Base-Backbone interact. energy: -1.089 local terms energy: -181.932562 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -23.417 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -332.285027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.285027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.285027 (E_RNA) where: Base-Base interactions energy: -179.425 where: short stacking energy: -86.371 Base-Backbone interact. energy: -1.778 local terms energy: -151.082367 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: 0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -218.038072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.038072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.038072 (E_RNA) where: Base-Base interactions energy: -76.909 where: short stacking energy: -57.736 Base-Backbone interact. energy: -0.865 local terms energy: -140.263957 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: 0.702 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: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -960.162381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.162381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.162381 (E_RNA) where: Base-Base interactions energy: -665.692 where: short stacking energy: -290.415 Base-Backbone interact. energy: -1.297 local terms energy: -293.173444 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -90.792 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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -976.945061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.945061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.945061 (E_RNA) where: Base-Base interactions energy: -681.464 where: short stacking energy: -295.934 Base-Backbone interact. energy: -0.460 local terms energy: -295.021085 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -93.980 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: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -882.364917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.364917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.364917 (E_RNA) where: Base-Base interactions energy: -602.024 where: short stacking energy: -262.387 Base-Backbone interact. energy: -0.690 local terms energy: -279.650318 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -77.458 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: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -875.697514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.697514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.697514 (E_RNA) where: Base-Base interactions energy: -614.535 where: short stacking energy: -261.908 Base-Backbone interact. energy: 0.768 local terms energy: -261.931041 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -85.383 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -798.848377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.848377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.848377 (E_RNA) where: Base-Base interactions energy: -554.186 where: short stacking energy: -228.399 Base-Backbone interact. energy: -0.506 local terms energy: -244.155693 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -69.746 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: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -688.530941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.530941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.530941 (E_RNA) where: Base-Base interactions energy: -460.211 where: short stacking energy: -204.215 Base-Backbone interact. energy: -0.553 local terms energy: -227.767074 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -58.245 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: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -559.863263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.863263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.863263 (E_RNA) where: Base-Base interactions energy: -359.039 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.289 local terms energy: -200.534849 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -407.613032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.613032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.613032 (E_RNA) where: Base-Base interactions energy: -226.459 where: short stacking energy: -121.557 Base-Backbone interact. energy: 1.828 local terms energy: -182.981953 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -19.581 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: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -322.843007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.843007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.843007 (E_RNA) where: Base-Base interactions energy: -169.685 where: short stacking energy: -102.622 Base-Backbone interact. energy: -1.581 local terms energy: -151.577423 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -18.451 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: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -240.775550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.775550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.775550 (E_RNA) where: Base-Base interactions energy: -110.011 where: short stacking energy: -53.681 Base-Backbone interact. energy: -1.408 local terms energy: -129.356513 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: 3.872 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: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -960.049172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.049172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.049172 (E_RNA) where: Base-Base interactions energy: -667.932 where: short stacking energy: -294.931 Base-Backbone interact. energy: -1.363 local terms energy: -290.754401 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -92.691 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -972.004680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.004680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.004680 (E_RNA) where: Base-Base interactions energy: -663.841 where: short stacking energy: -279.711 Base-Backbone interact. energy: -0.271 local terms energy: -307.892528 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -64.495 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -96.637 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: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -868.100511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.100511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.100511 (E_RNA) where: Base-Base interactions energy: -583.439 where: short stacking energy: -259.889 Base-Backbone interact. energy: -0.035 local terms energy: -284.626175 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -83.500 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: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -802.540242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.540242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.540242 (E_RNA) where: Base-Base interactions energy: -551.964 where: short stacking energy: -217.635 Base-Backbone interact. energy: -1.710 local terms energy: -248.866521 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -69.958 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: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -837.381799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.381799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.381799 (E_RNA) where: Base-Base interactions energy: -573.316 where: short stacking energy: -233.408 Base-Backbone interact. energy: -0.966 local terms energy: -263.100037 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -75.305 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: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -699.723322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.723322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.723322 (E_RNA) where: Base-Base interactions energy: -478.804 where: short stacking energy: -214.453 Base-Backbone interact. energy: 0.309 local terms energy: -221.228112 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -54.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -553.224104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.224104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.224104 (E_RNA) where: Base-Base interactions energy: -358.301 where: short stacking energy: -183.776 Base-Backbone interact. energy: 0.639 local terms energy: -195.561399 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -39.489 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: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -407.507916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.507916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.507916 (E_RNA) where: Base-Base interactions energy: -208.766 where: short stacking energy: -127.336 Base-Backbone interact. energy: 0.366 local terms energy: -199.108753 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -27.140 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: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -326.248056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.248056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.248056 (E_RNA) where: Base-Base interactions energy: -184.638 where: short stacking energy: -105.965 Base-Backbone interact. energy: -0.712 local terms energy: -140.898513 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -4.908 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -220.845051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.845051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.845051 (E_RNA) where: Base-Base interactions energy: -93.306 where: short stacking energy: -70.375 Base-Backbone interact. energy: 0.895 local terms energy: -128.433751 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -1.636 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: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -984.566263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.566263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.566263 (E_RNA) where: Base-Base interactions energy: -688.586 where: short stacking energy: -301.022 Base-Backbone interact. energy: -0.397 local terms energy: -295.582941 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -96.888 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -954.449459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.449459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.449459 (E_RNA) where: Base-Base interactions energy: -661.123 where: short stacking energy: -284.216 Base-Backbone interact. energy: -2.351 local terms energy: -290.975603 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -64.157 flat angles P-C4'-P energy: -43.583 tors. eta vs tors. theta energy: -89.983 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: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -876.472540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.472540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.472540 (E_RNA) where: Base-Base interactions energy: -605.256 where: short stacking energy: -263.203 Base-Backbone interact. energy: -0.299 local terms energy: -270.917536 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -83.527 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -812.802678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.802678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.802678 (E_RNA) where: Base-Base interactions energy: -547.302 where: short stacking energy: -227.931 Base-Backbone interact. energy: -0.004 local terms energy: -265.496214 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -71.427 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: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -827.499378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.499378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.499378 (E_RNA) where: Base-Base interactions energy: -566.414 where: short stacking energy: -243.125 Base-Backbone interact. energy: -0.510 local terms energy: -260.575175 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -72.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -699.514104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.514104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.514104 (E_RNA) where: Base-Base interactions energy: -452.409 where: short stacking energy: -220.629 Base-Backbone interact. energy: -1.751 local terms energy: -245.353534 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -62.943 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: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -589.638398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.638398 (E_RNA) where: Base-Base interactions energy: -373.272 where: short stacking energy: -183.754 Base-Backbone interact. energy: -1.923 local terms energy: -214.443316 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -386.947934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.947934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.947934 (E_RNA) where: Base-Base interactions energy: -205.672 where: short stacking energy: -112.541 Base-Backbone interact. energy: 0.201 local terms energy: -181.476489 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -20.377 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: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -333.419950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.419950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.419950 (E_RNA) where: Base-Base interactions energy: -178.451 where: short stacking energy: -83.017 Base-Backbone interact. energy: -1.496 local terms energy: -153.472274 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -1.700 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -217.483442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.483442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.483442 (E_RNA) where: Base-Base interactions energy: -85.117 where: short stacking energy: -70.950 Base-Backbone interact. energy: -0.227 local terms energy: -132.139024 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: 2.288 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -984.229158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.229158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.229158 (E_RNA) where: Base-Base interactions energy: -681.310 where: short stacking energy: -295.868 Base-Backbone interact. energy: -0.229 local terms energy: -302.689748 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -97.354 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: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -944.273037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.273037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.273037 (E_RNA) where: Base-Base interactions energy: -651.592 where: short stacking energy: -279.938 Base-Backbone interact. energy: -1.431 local terms energy: -291.250654 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -88.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -873.176386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.176386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.176386 (E_RNA) where: Base-Base interactions energy: -597.110 where: short stacking energy: -264.011 Base-Backbone interact. energy: -0.939 local terms energy: -275.127076 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -74.204 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: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -859.891557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.891557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.891557 (E_RNA) where: Base-Base interactions energy: -594.824 where: short stacking energy: -253.495 Base-Backbone interact. energy: -2.024 local terms energy: -263.043925 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -78.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -780.905567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.905567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.905567 (E_RNA) where: Base-Base interactions energy: -545.148 where: short stacking energy: -226.570 Base-Backbone interact. energy: -1.051 local terms energy: -234.706746 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -72.747 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: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -701.576742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.576742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.576742 (E_RNA) where: Base-Base interactions energy: -472.693 where: short stacking energy: -209.816 Base-Backbone interact. energy: -0.740 local terms energy: -228.144215 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -60.997 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: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -550.476325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.476325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476325 (E_RNA) where: Base-Base interactions energy: -332.708 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.447 local terms energy: -217.320632 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -33.256 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -383.177433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.177433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.177433 (E_RNA) where: Base-Base interactions energy: -209.188 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.499 local terms energy: -173.489785 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -14.823 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -329.339770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.339770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.339770 (E_RNA) where: Base-Base interactions energy: -170.196 where: short stacking energy: -86.433 Base-Backbone interact. energy: -0.295 local terms energy: -158.848442 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -226.221655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.221655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.221655 (E_RNA) where: Base-Base interactions energy: -96.260 where: short stacking energy: -79.198 Base-Backbone interact. energy: 0.434 local terms energy: -130.395577 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -8.070 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: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -982.965211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.965211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.965211 (E_RNA) where: Base-Base interactions energy: -677.641 where: short stacking energy: -275.286 Base-Backbone interact. energy: -0.299 local terms energy: -305.025425 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -55.807 flat angles P-C4'-P energy: -47.559 tors. eta vs tors. theta energy: -95.247 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: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -949.352928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.352928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.352928 (E_RNA) where: Base-Base interactions energy: -655.207 where: short stacking energy: -286.154 Base-Backbone interact. energy: -1.282 local terms energy: -292.864828 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -89.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -877.055028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.055028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.055028 (E_RNA) where: Base-Base interactions energy: -607.890 where: short stacking energy: -268.185 Base-Backbone interact. energy: 0.816 local terms energy: -269.980707 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -77.842 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -857.602139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.602139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.602139 (E_RNA) where: Base-Base interactions energy: -587.219 where: short stacking energy: -255.136 Base-Backbone interact. energy: -1.559 local terms energy: -268.823802 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -72.831 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: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -777.146832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.146832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.146832 (E_RNA) where: Base-Base interactions energy: -539.738 where: short stacking energy: -220.922 Base-Backbone interact. energy: -1.104 local terms energy: -236.305607 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -62.431 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -720.107527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.107527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.107527 (E_RNA) where: Base-Base interactions energy: -487.910 where: short stacking energy: -204.488 Base-Backbone interact. energy: 0.969 local terms energy: -233.165919 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -65.523 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: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -588.978717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.978717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.978717 (E_RNA) where: Base-Base interactions energy: -373.441 where: short stacking energy: -181.886 Base-Backbone interact. energy: 0.826 local terms energy: -216.363308 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -396.532632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.532632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.532632 (E_RNA) where: Base-Base interactions energy: -224.075 where: short stacking energy: -110.204 Base-Backbone interact. energy: -0.797 local terms energy: -171.660578 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -11.327 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -345.107822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.107822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.107822 (E_RNA) where: Base-Base interactions energy: -183.596 where: short stacking energy: -97.963 Base-Backbone interact. energy: 4.613 local terms energy: -166.124628 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -18.869 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: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -236.743315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.743315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.743315 (E_RNA) where: Base-Base interactions energy: -119.769 where: short stacking energy: -67.283 Base-Backbone interact. energy: 5.313 local terms energy: -122.286938 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -1.063 tors. eta vs tors. theta energy: 4.558 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -978.222082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.222082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.222082 (E_RNA) where: Base-Base interactions energy: -675.060 where: short stacking energy: -289.945 Base-Backbone interact. energy: -0.206 local terms energy: -302.955687 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -94.039 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -943.484514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.484514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.484514 (E_RNA) where: Base-Base interactions energy: -657.996 where: short stacking energy: -292.464 Base-Backbone interact. energy: -1.426 local terms energy: -284.062119 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -88.826 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -889.985256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.985256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.985256 (E_RNA) where: Base-Base interactions energy: -614.346 where: short stacking energy: -252.338 Base-Backbone interact. energy: 0.085 local terms energy: -275.724347 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -81.382 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -839.466113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.466113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.466113 (E_RNA) where: Base-Base interactions energy: -578.974 where: short stacking energy: -256.042 Base-Backbone interact. energy: -1.044 local terms energy: -259.447858 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -72.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -814.289789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.289789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.289789 (E_RNA) where: Base-Base interactions energy: -550.180 where: short stacking energy: -220.403 Base-Backbone interact. energy: -0.661 local terms energy: -263.448317 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -68.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -710.029243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.029243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.029243 (E_RNA) where: Base-Base interactions energy: -486.816 where: short stacking energy: -215.444 Base-Backbone interact. energy: -1.605 local terms energy: -221.608830 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -62.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -554.685690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.685690 (E_RNA) where: Base-Base interactions energy: -365.405 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.414 local terms energy: -188.866288 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -383.986485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.986485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.986485 (E_RNA) where: Base-Base interactions energy: -217.036 where: short stacking energy: -116.336 Base-Backbone interact. energy: -1.061 local terms energy: -165.888867 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.000 (S_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: 375 Temperature: 1.300000 Total energy: -318.719399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.719399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.719399 (E_RNA) where: Base-Base interactions energy: -160.117 where: short stacking energy: -89.909 Base-Backbone interact. energy: 0.366 local terms energy: -158.968044 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: 0.978 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: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -262.002953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.002953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.002953 (E_RNA) where: Base-Base interactions energy: -120.593 where: short stacking energy: -82.889 Base-Backbone interact. energy: 0.825 local terms energy: -142.234217 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -978.473903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.473903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.473903 (E_RNA) where: Base-Base interactions energy: -679.399 where: short stacking energy: -304.340 Base-Backbone interact. energy: -0.010 local terms energy: -299.064711 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -48.983 tors. eta vs tors. theta energy: -95.393 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: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -942.520221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.520221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.520221 (E_RNA) where: Base-Base interactions energy: -649.857 where: short stacking energy: -280.810 Base-Backbone interact. energy: -1.380 local terms energy: -291.283633 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -90.469 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: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -896.596926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.596926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.596926 (E_RNA) where: Base-Base interactions energy: -618.538 where: short stacking energy: -265.237 Base-Backbone interact. energy: -0.669 local terms energy: -277.389756 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -83.614 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: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -839.401695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.401695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.401695 (E_RNA) where: Base-Base interactions energy: -562.205 where: short stacking energy: -252.936 Base-Backbone interact. energy: 0.026 local terms energy: -277.222779 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -84.166 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -807.194323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.194323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.194323 (E_RNA) where: Base-Base interactions energy: -552.599 where: short stacking energy: -240.863 Base-Backbone interact. energy: -1.299 local terms energy: -253.296083 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -75.973 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -696.651190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.651190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.651190 (E_RNA) where: Base-Base interactions energy: -464.058 where: short stacking energy: -207.391 Base-Backbone interact. energy: 0.808 local terms energy: -233.401465 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -64.252 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: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -574.722484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.722484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.722484 (E_RNA) where: Base-Base interactions energy: -352.403 where: short stacking energy: -183.007 Base-Backbone interact. energy: -1.046 local terms energy: -221.273697 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -51.812 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -402.554298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.554298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.554298 (E_RNA) where: Base-Base interactions energy: -228.760 where: short stacking energy: -125.838 Base-Backbone interact. energy: 3.145 local terms energy: -176.938958 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -15.174 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -326.671455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.671455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.671455 (E_RNA) where: Base-Base interactions energy: -164.594 where: short stacking energy: -85.862 Base-Backbone interact. energy: 1.098 local terms energy: -163.174985 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -10.562 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -232.763113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.763113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.763113 (E_RNA) where: Base-Base interactions energy: -92.484 where: short stacking energy: -52.384 Base-Backbone interact. energy: 0.559 local terms energy: -140.837779 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: 0.936 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: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -975.456307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.456307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.456307 (E_RNA) where: Base-Base interactions energy: -685.646 where: short stacking energy: -300.588 Base-Backbone interact. energy: 0.995 local terms energy: -290.805377 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -93.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -958.547188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.547188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.547188 (E_RNA) where: Base-Base interactions energy: -678.902 where: short stacking energy: -285.388 Base-Backbone interact. energy: -0.093 local terms energy: -279.551902 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -86.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -890.246104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.246104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.246104 (E_RNA) where: Base-Base interactions energy: -613.059 where: short stacking energy: -256.334 Base-Backbone interact. energy: -0.630 local terms energy: -276.557001 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -83.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -844.624718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.624718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.624718 (E_RNA) where: Base-Base interactions energy: -580.713 where: short stacking energy: -266.704 Base-Backbone interact. energy: 2.168 local terms energy: -266.079797 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -81.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -786.788296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.788296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.788296 (E_RNA) where: Base-Base interactions energy: -549.600 where: short stacking energy: -235.828 Base-Backbone interact. energy: -1.846 local terms energy: -235.342527 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -68.506 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: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -706.631012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.631012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.631012 (E_RNA) where: Base-Base interactions energy: -470.021 where: short stacking energy: -212.672 Base-Backbone interact. energy: 2.701 local terms energy: -239.310344 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -62.925 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: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -577.889989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.889989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.889989 (E_RNA) where: Base-Base interactions energy: -369.683 where: short stacking energy: -181.282 Base-Backbone interact. energy: 2.544 local terms energy: -210.751206 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -46.775 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -420.127168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.127168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.127168 (E_RNA) where: Base-Base interactions energy: -238.298 where: short stacking energy: -121.854 Base-Backbone interact. energy: 0.277 local terms energy: -182.105800 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -15.676 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: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -340.964628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.964628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.964628 (E_RNA) where: Base-Base interactions energy: -172.337 where: short stacking energy: -85.768 Base-Backbone interact. energy: 0.243 local terms energy: -168.870473 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -24.060 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -251.296943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.296943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.296943 (E_RNA) where: Base-Base interactions energy: -95.313 where: short stacking energy: -83.002 Base-Backbone interact. energy: -0.817 local terms energy: -155.166376 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: 3.635 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: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -954.143220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.143220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.143220 (E_RNA) where: Base-Base interactions energy: -678.289 where: short stacking energy: -291.995 Base-Backbone interact. energy: -0.464 local terms energy: -275.390231 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -89.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -965.421542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.421542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.421542 (E_RNA) where: Base-Base interactions energy: -662.021 where: short stacking energy: -290.058 Base-Backbone interact. energy: -0.050 local terms energy: -303.350055 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -95.070 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: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -905.514157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.514157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.514157 (E_RNA) where: Base-Base interactions energy: -618.619 where: short stacking energy: -266.888 Base-Backbone interact. energy: -0.670 local terms energy: -286.225555 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -90.689 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: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -843.246773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.246773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.246773 (E_RNA) where: Base-Base interactions energy: -563.916 where: short stacking energy: -256.810 Base-Backbone interact. energy: 0.953 local terms energy: -280.283437 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -82.853 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -792.002968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.002968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.002968 (E_RNA) where: Base-Base interactions energy: -557.702 where: short stacking energy: -224.314 Base-Backbone interact. energy: 0.278 local terms energy: -234.579314 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -60.664 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -733.459031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.459031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.459031 (E_RNA) where: Base-Base interactions energy: -508.267 where: short stacking energy: -220.840 Base-Backbone interact. energy: 0.207 local terms energy: -225.399395 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -71.271 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: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -441.409368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.409368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.409368 (E_RNA) where: Base-Base interactions energy: -265.092 where: short stacking energy: -131.269 Base-Backbone interact. energy: 1.461 local terms energy: -177.777806 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -550.622164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.622164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.622164 (E_RNA) where: Base-Base interactions energy: -354.045 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.231 local terms energy: -196.345841 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -44.587 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -341.235628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.235628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.235628 (E_RNA) where: Base-Base interactions energy: -179.470 where: short stacking energy: -105.614 Base-Backbone interact. energy: 1.323 local terms energy: -163.088581 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -7.139 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: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -207.281057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.281057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.281057 (E_RNA) where: Base-Base interactions energy: -64.033 where: short stacking energy: -56.450 Base-Backbone interact. energy: 0.865 local terms energy: -144.112872 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: 5.289 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: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -952.660201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.660201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.660201 (E_RNA) where: Base-Base interactions energy: -664.523 where: short stacking energy: -284.454 Base-Backbone interact. energy: -0.682 local terms energy: -287.455330 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -84.691 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -966.311050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.311050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.311050 (E_RNA) where: Base-Base interactions energy: -665.044 where: short stacking energy: -296.050 Base-Backbone interact. energy: 0.369 local terms energy: -301.635445 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -93.134 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: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -899.388028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.388028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.388028 (E_RNA) where: Base-Base interactions energy: -618.425 where: short stacking energy: -257.620 Base-Backbone interact. energy: -0.600 local terms energy: -280.362535 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -87.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -831.364661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.364661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.364661 (E_RNA) where: Base-Base interactions energy: -566.414 where: short stacking energy: -250.515 Base-Backbone interact. energy: -0.023 local terms energy: -264.927193 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -79.172 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: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -792.670578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.670578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.670578 (E_RNA) where: Base-Base interactions energy: -543.994 where: short stacking energy: -213.416 Base-Backbone interact. energy: -1.637 local terms energy: -247.039742 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -73.128 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: 379 Temperature: 1.150000 Total energy: -738.425750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.425750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.425750 (E_RNA) where: Base-Base interactions energy: -501.305 where: short stacking energy: -220.805 Base-Backbone interact. energy: -1.157 local terms energy: -235.964140 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -67.529 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: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -478.596553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.596553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.596553 (E_RNA) where: Base-Base interactions energy: -296.084 where: short stacking energy: -151.910 Base-Backbone interact. energy: -1.174 local terms energy: -181.338611 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -556.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.182531 (E_RNA) where: Base-Base interactions energy: -357.826 where: short stacking energy: -177.539 Base-Backbone interact. energy: 3.572 local terms energy: -201.928871 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -353.245479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.245479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.245479 (E_RNA) where: Base-Base interactions energy: -189.385 where: short stacking energy: -114.467 Base-Backbone interact. energy: 0.758 local terms energy: -164.618329 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -21.910 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -249.399711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.399711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.399711 (E_RNA) where: Base-Base interactions energy: -112.402 where: short stacking energy: -72.959 Base-Backbone interact. energy: 1.315 local terms energy: -138.312586 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: 6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -989.218423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.218423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.218423 (E_RNA) where: Base-Base interactions energy: -684.098 where: short stacking energy: -291.520 Base-Backbone interact. energy: -0.283 local terms energy: -304.837490 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -96.200 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -947.134355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.134355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.134355 (E_RNA) where: Base-Base interactions energy: -659.850 where: short stacking energy: -285.266 Base-Backbone interact. energy: -2.600 local terms energy: -284.684134 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -87.092 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: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -882.863436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.863436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.863436 (E_RNA) where: Base-Base interactions energy: -619.060 where: short stacking energy: -274.684 Base-Backbone interact. energy: -0.854 local terms energy: -262.949103 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -79.122 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -830.477307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.477307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.477307 (E_RNA) where: Base-Base interactions energy: -559.492 where: short stacking energy: -240.755 Base-Backbone interact. energy: 0.080 local terms energy: -271.065869 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -44.910 tors. eta vs tors. theta energy: -77.210 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -719.481058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.481058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.481058 (E_RNA) where: Base-Base interactions energy: -482.683 where: short stacking energy: -204.727 Base-Backbone interact. energy: -1.167 local terms energy: -235.631282 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -64.929 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -742.442005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.442005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.442005 (E_RNA) where: Base-Base interactions energy: -511.088 where: short stacking energy: -207.445 Base-Backbone interact. energy: -1.984 local terms energy: -229.370666 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -61.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -607.707053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.707053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.707053 (E_RNA) where: Base-Base interactions energy: -386.604 where: short stacking energy: -189.182 Base-Backbone interact. energy: -0.539 local terms energy: -220.564751 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -386.778363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.778363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.778363 (E_RNA) where: Base-Base interactions energy: -214.522 where: short stacking energy: -117.219 Base-Backbone interact. energy: 0.407 local terms energy: -172.663108 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -334.651421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.651421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.651421 (E_RNA) where: Base-Base interactions energy: -159.880 where: short stacking energy: -83.806 Base-Backbone interact. energy: -2.808 local terms energy: -171.963583 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -214.581030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.581030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.581030 (E_RNA) where: Base-Base interactions energy: -76.163 where: short stacking energy: -60.927 Base-Backbone interact. energy: -0.012 local terms energy: -138.405631 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: 3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -981.041306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.041306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.041306 (E_RNA) where: Base-Base interactions energy: -667.493 where: short stacking energy: -289.276 Base-Backbone interact. energy: 0.739 local terms energy: -314.287698 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -63.299 flat angles P-C4'-P energy: -44.849 tors. eta vs tors. theta energy: -97.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -928.895247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.895247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.895247 (E_RNA) where: Base-Base interactions energy: -639.617 where: short stacking energy: -271.646 Base-Backbone interact. energy: -1.911 local terms energy: -287.367610 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -86.147 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: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -845.770220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.770220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.770220 (E_RNA) where: Base-Base interactions energy: -573.701 where: short stacking energy: -235.124 Base-Backbone interact. energy: -2.082 local terms energy: -269.987098 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -74.860 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: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -840.298021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.298021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.298021 (E_RNA) where: Base-Base interactions energy: -577.327 where: short stacking energy: -268.663 Base-Backbone interact. energy: -0.916 local terms energy: -262.055146 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -88.362 Dist. restrs. and SS energy: 0.000 (S_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: 381 Temperature: 1.100000 Total energy: -763.411459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.411459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.411459 (E_RNA) where: Base-Base interactions energy: -520.471 where: short stacking energy: -231.841 Base-Backbone interact. energy: 1.471 local terms energy: -244.411758 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -72.069 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: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -721.346598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.346598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.346598 (E_RNA) where: Base-Base interactions energy: -490.004 where: short stacking energy: -205.920 Base-Backbone interact. energy: -1.808 local terms energy: -229.534572 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -65.635 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: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -561.337701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.337701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.337701 (E_RNA) where: Base-Base interactions energy: -338.387 where: short stacking energy: -173.316 Base-Backbone interact. energy: 1.880 local terms energy: -224.830569 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -43.108 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: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -387.499960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.499960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.499960 (E_RNA) where: Base-Base interactions energy: -203.009 where: short stacking energy: -109.181 Base-Backbone interact. energy: 1.954 local terms energy: -186.444784 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -354.260318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.260318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.260318 (E_RNA) where: Base-Base interactions energy: -198.482 where: short stacking energy: -107.082 Base-Backbone interact. energy: -1.153 local terms energy: -154.624814 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -8.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -223.353646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.353646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.353646 (E_RNA) where: Base-Base interactions energy: -73.064 where: short stacking energy: -57.251 Base-Backbone interact. energy: -0.760 local terms energy: -149.529839 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -997.742983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.742983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.742983 (E_RNA) where: Base-Base interactions energy: -689.248 where: short stacking energy: -291.782 Base-Backbone interact. energy: -0.009 local terms energy: -308.485483 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -94.265 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: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -944.329513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.329513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.329513 (E_RNA) where: Base-Base interactions energy: -644.812 where: short stacking energy: -278.843 Base-Backbone interact. energy: -0.670 local terms energy: -298.847599 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -63.460 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -86.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -867.981740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.981740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.981740 (E_RNA) where: Base-Base interactions energy: -580.580 where: short stacking energy: -256.302 Base-Backbone interact. energy: -0.683 local terms energy: -286.719440 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -85.962 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: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -850.184314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.184314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.184314 (E_RNA) where: Base-Base interactions energy: -584.090 where: short stacking energy: -255.910 Base-Backbone interact. energy: -1.455 local terms energy: -264.638835 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -84.833 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: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -757.807350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.807350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.807350 (E_RNA) where: Base-Base interactions energy: -514.695 where: short stacking energy: -224.077 Base-Backbone interact. energy: -0.778 local terms energy: -242.334629 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -76.594 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: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -711.114022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.114022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.114022 (E_RNA) where: Base-Base interactions energy: -496.471 where: short stacking energy: -215.080 Base-Backbone interact. energy: 3.762 local terms energy: -218.404699 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -58.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -545.579900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.579900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.579900 (E_RNA) where: Base-Base interactions energy: -348.949 where: short stacking energy: -151.551 Base-Backbone interact. energy: -1.643 local terms energy: -194.988017 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -383.955612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.955612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.955612 (E_RNA) where: Base-Base interactions energy: -226.148 where: short stacking energy: -108.986 Base-Backbone interact. energy: 0.141 local terms energy: -157.947909 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -17.267 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: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -363.067053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.067053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.067053 (E_RNA) where: Base-Base interactions energy: -200.336 where: short stacking energy: -92.383 Base-Backbone interact. energy: 3.598 local terms energy: -166.329431 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -11.211 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: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -225.035472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.035472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.035472 (E_RNA) where: Base-Base interactions energy: -107.411 where: short stacking energy: -84.515 Base-Backbone interact. energy: -1.956 local terms energy: -115.668916 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: 0.154 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: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -985.219986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.219986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.219986 (E_RNA) where: Base-Base interactions energy: -693.214 where: short stacking energy: -297.970 Base-Backbone interact. energy: 0.185 local terms energy: -292.190481 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -90.899 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: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -953.503730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.503730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.503730 (E_RNA) where: Base-Base interactions energy: -676.845 where: short stacking energy: -294.851 Base-Backbone interact. energy: -1.112 local terms energy: -275.547009 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -84.969 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: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -858.090461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.090461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.090461 (E_RNA) where: Base-Base interactions energy: -572.777 where: short stacking energy: -256.050 Base-Backbone interact. energy: -0.926 local terms energy: -284.388029 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -65.940 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -81.960 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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -869.484070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.484070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.484070 (E_RNA) where: Base-Base interactions energy: -587.067 where: short stacking energy: -250.178 Base-Backbone interact. energy: -0.685 local terms energy: -281.731143 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -82.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -756.425856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.425856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.425856 (E_RNA) where: Base-Base interactions energy: -520.034 where: short stacking energy: -208.600 Base-Backbone interact. energy: -1.579 local terms energy: -234.812907 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -70.476 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -723.842717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.842717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.842717 (E_RNA) where: Base-Base interactions energy: -511.787 where: short stacking energy: -200.384 Base-Backbone interact. energy: 1.249 local terms energy: -213.303878 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -57.123 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -597.554638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554638 (E_RNA) where: Base-Base interactions energy: -387.099 where: short stacking energy: -187.111 Base-Backbone interact. energy: 1.464 local terms energy: -211.919494 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -374.042253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.042253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.042253 (E_RNA) where: Base-Base interactions energy: -215.666 where: short stacking energy: -101.262 Base-Backbone interact. energy: -0.536 local terms energy: -157.840212 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -362.214544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.214544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.214544 (E_RNA) where: Base-Base interactions energy: -200.744 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.475 local terms energy: -160.995658 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -11.604 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -227.760545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.760545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.760545 (E_RNA) where: Base-Base interactions energy: -107.389 where: short stacking energy: -72.614 Base-Backbone interact. energy: 6.344 local terms energy: -126.715483 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -27.795 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: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -981.553865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.553865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.553865 (E_RNA) where: Base-Base interactions energy: -671.607 where: short stacking energy: -287.529 Base-Backbone interact. energy: -0.279 local terms energy: -309.667384 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -92.852 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: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -934.738641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.738641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.738641 (E_RNA) where: Base-Base interactions energy: -644.088 where: short stacking energy: -264.409 Base-Backbone interact. energy: -2.499 local terms energy: -288.151480 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -44.901 tors. eta vs tors. theta energy: -84.781 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: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -883.361369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.361369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.361369 (E_RNA) where: Base-Base interactions energy: -610.213 where: short stacking energy: -266.287 Base-Backbone interact. energy: -0.933 local terms energy: -272.215432 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -82.802 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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -826.912462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.912462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.912462 (E_RNA) where: Base-Base interactions energy: -567.000 where: short stacking energy: -265.779 Base-Backbone interact. energy: -0.974 local terms energy: -258.937899 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -77.350 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: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -753.840530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.840530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.840530 (E_RNA) where: Base-Base interactions energy: -500.144 where: short stacking energy: -210.185 Base-Backbone interact. energy: 0.046 local terms energy: -253.742354 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -71.332 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: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -663.770293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.770293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.770293 (E_RNA) where: Base-Base interactions energy: -443.041 where: short stacking energy: -182.573 Base-Backbone interact. energy: 0.525 local terms energy: -221.254659 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -46.325 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -563.888274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.888274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.888274 (E_RNA) where: Base-Base interactions energy: -366.240 where: short stacking energy: -174.969 Base-Backbone interact. energy: -0.639 local terms energy: -197.008965 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -45.464 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: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -367.117443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.117443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.117443 (E_RNA) where: Base-Base interactions energy: -208.416 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.504 local terms energy: -158.197653 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -11.762 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: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -336.745926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.745926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.745926 (E_RNA) where: Base-Base interactions energy: -171.027 where: short stacking energy: -88.595 Base-Backbone interact. energy: 4.633 local terms energy: -170.351325 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -13.039 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: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -214.662433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.662433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.662433 (E_RNA) where: Base-Base interactions energy: -74.164 where: short stacking energy: -43.174 Base-Backbone interact. energy: -0.885 local terms energy: -139.614162 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: 9.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1006.142927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.142927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.142927 (E_RNA) where: Base-Base interactions energy: -702.905 where: short stacking energy: -303.701 Base-Backbone interact. energy: -0.334 local terms energy: -302.903518 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -94.344 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -888.780004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.780004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.780004 (E_RNA) where: Base-Base interactions energy: -616.766 where: short stacking energy: -257.981 Base-Backbone interact. energy: -1.749 local terms energy: -270.265633 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -63.492 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -79.850 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: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -922.634755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.634755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.634755 (E_RNA) where: Base-Base interactions energy: -644.712 where: short stacking energy: -277.511 Base-Backbone interact. energy: 1.995 local terms energy: -279.917488 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -89.185 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -824.687367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.687367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.687367 (E_RNA) where: Base-Base interactions energy: -564.842 where: short stacking energy: -255.748 Base-Backbone interact. energy: -0.620 local terms energy: -259.225491 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -79.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -763.955756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.955756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.955756 (E_RNA) where: Base-Base interactions energy: -510.463 where: short stacking energy: -224.164 Base-Backbone interact. energy: -1.139 local terms energy: -252.353324 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -66.335 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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -661.008647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.008647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.008647 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -179.744 Base-Backbone interact. energy: -1.185 local terms energy: -219.896256 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -561.515520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515520 (E_RNA) where: Base-Base interactions energy: -346.925 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.310 local terms energy: -214.280013 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -382.101348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.101348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.101348 (E_RNA) where: Base-Base interactions energy: -201.897 where: short stacking energy: -101.390 Base-Backbone interact. energy: -1.320 local terms energy: -178.883572 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -18.425 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -355.922676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.922676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.922676 (E_RNA) where: Base-Base interactions energy: -181.963 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.882 local terms energy: -173.077324 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -18.578 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: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -202.244200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.244200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.244200 (E_RNA) where: Base-Base interactions energy: -63.581 where: short stacking energy: -52.264 Base-Backbone interact. energy: -2.112 local terms energy: -136.551450 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: 13.420 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: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -974.669497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.669497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.669497 (E_RNA) where: Base-Base interactions energy: -670.216 where: short stacking energy: -292.184 Base-Backbone interact. energy: -0.438 local terms energy: -304.015597 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -94.300 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -914.538427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.538427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.538427 (E_RNA) where: Base-Base interactions energy: -635.358 where: short stacking energy: -278.182 Base-Backbone interact. energy: -0.575 local terms energy: -278.604956 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -88.066 Dist. restrs. and SS energy: 0.000 (S_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: 386 Temperature: 1.000000 Total energy: -923.593137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.593137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.593137 (E_RNA) where: Base-Base interactions energy: -633.114 where: short stacking energy: -271.960 Base-Backbone interact. energy: 0.364 local terms energy: -290.843511 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -48.483 tors. eta vs tors. theta energy: -84.400 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -835.883686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.883686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.883686 (E_RNA) where: Base-Base interactions energy: -559.495 where: short stacking energy: -255.501 Base-Backbone interact. energy: -0.811 local terms energy: -275.578091 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -83.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -746.062904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.062904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.062904 (E_RNA) where: Base-Base interactions energy: -498.084 where: short stacking energy: -203.992 Base-Backbone interact. energy: -1.123 local terms energy: -246.855816 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -64.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -706.004996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.004996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.004996 (E_RNA) where: Base-Base interactions energy: -476.065 where: short stacking energy: -202.420 Base-Backbone interact. energy: -0.945 local terms energy: -228.995174 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -58.358 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: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -572.291373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.291373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.291373 (E_RNA) where: Base-Base interactions energy: -351.916 where: short stacking energy: -177.555 Base-Backbone interact. energy: 0.155 local terms energy: -220.530243 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -45.299 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: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -386.968869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.968869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.968869 (E_RNA) where: Base-Base interactions energy: -212.101 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.694 local terms energy: -174.174367 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -339.885149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.885149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.885149 (E_RNA) where: Base-Base interactions energy: -157.121 where: short stacking energy: -93.684 Base-Backbone interact. energy: -0.558 local terms energy: -182.205720 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -20.567 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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -207.067023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.067023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.067023 (E_RNA) where: Base-Base interactions energy: -61.139 where: short stacking energy: -61.366 Base-Backbone interact. energy: 0.414 local terms energy: -146.342049 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: 6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -988.543462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.543462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.543462 (E_RNA) where: Base-Base interactions energy: -674.139 where: short stacking energy: -292.218 Base-Backbone interact. energy: -0.297 local terms energy: -314.107696 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -47.034 tors. eta vs tors. theta energy: -94.060 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -909.192278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.192278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.192278 (E_RNA) where: Base-Base interactions energy: -636.266 where: short stacking energy: -266.026 Base-Backbone interact. energy: -1.922 local terms energy: -271.004151 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -83.158 Dist. restrs. and SS energy: 0.000 (S_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: 387 Temperature: 1.000000 Total energy: -916.234808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.234808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.234808 (E_RNA) where: Base-Base interactions energy: -639.264 where: short stacking energy: -279.212 Base-Backbone interact. energy: -0.294 local terms energy: -276.676790 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -83.666 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: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -788.852929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.852929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.852929 (E_RNA) where: Base-Base interactions energy: -520.611 where: short stacking energy: -216.006 Base-Backbone interact. energy: -1.200 local terms energy: -267.041809 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -69.864 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: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -822.412321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.412321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.412321 (E_RNA) where: Base-Base interactions energy: -555.545 where: short stacking energy: -241.292 Base-Backbone interact. energy: -0.109 local terms energy: -266.757912 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -80.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -689.508878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.508878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.508878 (E_RNA) where: Base-Base interactions energy: -461.191 where: short stacking energy: -205.417 Base-Backbone interact. energy: 2.580 local terms energy: -230.898146 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -58.948 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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -568.892082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.892082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892082 (E_RNA) where: Base-Base interactions energy: -360.729 where: short stacking energy: -177.683 Base-Backbone interact. energy: -1.534 local terms energy: -206.629113 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -397.945769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.945769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.945769 (E_RNA) where: Base-Base interactions energy: -233.680 where: short stacking energy: -106.832 Base-Backbone interact. energy: -1.598 local terms energy: -162.667615 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -16.153 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -357.831560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.831560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.831560 (E_RNA) where: Base-Base interactions energy: -203.662 where: short stacking energy: -95.359 Base-Backbone interact. energy: -0.260 local terms energy: -153.910007 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -13.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -224.735309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.735309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.735309 (E_RNA) where: Base-Base interactions energy: -75.912 where: short stacking energy: -55.789 Base-Backbone interact. energy: -2.930 local terms energy: -145.893171 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: 4.036 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: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -996.453271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.453271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.453271 (E_RNA) where: Base-Base interactions energy: -686.997 where: short stacking energy: -297.212 Base-Backbone interact. energy: -0.767 local terms energy: -308.689286 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -99.202 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: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -904.123785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.123785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.123785 (E_RNA) where: Base-Base interactions energy: -612.324 where: short stacking energy: -255.938 Base-Backbone interact. energy: -0.634 local terms energy: -291.165825 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -80.266 Dist. restrs. and SS energy: 0.000 (S_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: 388 Temperature: 1.000000 Total energy: -903.719689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.719689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.719689 (E_RNA) where: Base-Base interactions energy: -616.303 where: short stacking energy: -269.480 Base-Backbone interact. energy: -0.933 local terms energy: -286.483494 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -61.489 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -81.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -778.043977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.043977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.043977 (E_RNA) where: Base-Base interactions energy: -533.333 where: short stacking energy: -231.109 Base-Backbone interact. energy: -0.537 local terms energy: -244.173983 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -823.944506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.944506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.944506 (E_RNA) where: Base-Base interactions energy: -560.935 where: short stacking energy: -247.667 Base-Backbone interact. energy: -0.056 local terms energy: -262.953608 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -78.301 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -702.910538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.910538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.910538 (E_RNA) where: Base-Base interactions energy: -462.875 where: short stacking energy: -196.762 Base-Backbone interact. energy: 2.108 local terms energy: -242.144131 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -60.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -566.793604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.793604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793604 (E_RNA) where: Base-Base interactions energy: -357.046 where: short stacking energy: -160.379 Base-Backbone interact. energy: 0.596 local terms energy: -210.343733 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -43.487 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: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -416.723643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.723643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.723643 (E_RNA) where: Base-Base interactions energy: -229.024 where: short stacking energy: -111.568 Base-Backbone interact. energy: -1.377 local terms energy: -186.321906 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -22.655 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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -307.428882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.428882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.428882 (E_RNA) where: Base-Base interactions energy: -158.668 where: short stacking energy: -110.523 Base-Backbone interact. energy: 2.854 local terms energy: -151.614830 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -223.683087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.683087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.683087 (E_RNA) where: Base-Base interactions energy: -83.553 where: short stacking energy: -69.626 Base-Backbone interact. energy: -2.466 local terms energy: -137.663368 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: 2.357 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -989.527403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.527403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.527403 (E_RNA) where: Base-Base interactions energy: -684.390 where: short stacking energy: -299.564 Base-Backbone interact. energy: -0.216 local terms energy: -304.922249 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -97.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -922.230751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.230751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.230751 (E_RNA) where: Base-Base interactions energy: -641.024 where: short stacking energy: -279.953 Base-Backbone interact. energy: -0.573 local terms energy: -280.633876 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -88.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -897.025353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.025353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.025353 (E_RNA) where: Base-Base interactions energy: -631.528 where: short stacking energy: -281.744 Base-Backbone interact. energy: -0.770 local terms energy: -264.727312 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -88.254 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: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -852.123291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.123291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.123291 (E_RNA) where: Base-Base interactions energy: -570.899 where: short stacking energy: -256.074 Base-Backbone interact. energy: -0.196 local terms energy: -281.028740 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -83.739 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: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -746.282873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.282873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.282873 (E_RNA) where: Base-Base interactions energy: -488.932 where: short stacking energy: -216.710 Base-Backbone interact. energy: -1.190 local terms energy: -256.161479 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -67.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -761.009819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.009819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.009819 (E_RNA) where: Base-Base interactions energy: -542.490 where: short stacking energy: -216.445 Base-Backbone interact. energy: -0.070 local terms energy: -218.449491 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -59.032 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -566.028600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.028600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.028600 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.317 local terms energy: -191.561787 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -44.054 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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -349.082527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.082527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.082527 (E_RNA) where: Base-Base interactions energy: -170.706 where: short stacking energy: -83.106 Base-Backbone interact. energy: -1.775 local terms energy: -176.602164 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -0.978 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: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -392.657274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.657274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.657274 (E_RNA) where: Base-Base interactions energy: -228.893 where: short stacking energy: -114.765 Base-Backbone interact. energy: 1.017 local terms energy: -164.781661 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -15.177 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -212.345730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.345730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.345730 (E_RNA) where: Base-Base interactions energy: -74.008 where: short stacking energy: -64.550 Base-Backbone interact. energy: -1.161 local terms energy: -137.176311 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: 6.904 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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -979.502594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.502594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.502594 (E_RNA) where: Base-Base interactions energy: -669.501 where: short stacking energy: -293.862 Base-Backbone interact. energy: -0.042 local terms energy: -309.959285 where: bonds (distance) C4'-P energy: -57.100 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -97.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -920.388780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.388780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.388780 (E_RNA) where: Base-Base interactions energy: -631.354 where: short stacking energy: -268.805 Base-Backbone interact. energy: -1.650 local terms energy: -287.385474 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -84.325 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: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -885.396946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.396946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.396946 (E_RNA) where: Base-Base interactions energy: -608.790 where: short stacking energy: -263.387 Base-Backbone interact. energy: -1.378 local terms energy: -275.228988 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -83.140 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: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -843.466626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.466626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.466626 (E_RNA) where: Base-Base interactions energy: -585.719 where: short stacking energy: -271.228 Base-Backbone interact. energy: -0.670 local terms energy: -257.077191 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -75.318 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: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -772.478488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.478488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.478488 (E_RNA) where: Base-Base interactions energy: -541.885 where: short stacking energy: -216.628 Base-Backbone interact. energy: 1.263 local terms energy: -231.856356 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -55.842 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: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -710.840205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.840205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.840205 (E_RNA) where: Base-Base interactions energy: -478.753 where: short stacking energy: -222.643 Base-Backbone interact. energy: -0.836 local terms energy: -231.250430 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -66.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -575.086881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086881 (E_RNA) where: Base-Base interactions energy: -362.674 where: short stacking energy: -181.051 Base-Backbone interact. energy: -0.276 local terms energy: -212.136765 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.000 (S_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: 390 Temperature: 1.250000 Total energy: -388.891509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.891509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.891509 (E_RNA) where: Base-Base interactions energy: -205.774 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.538 local terms energy: -182.579813 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -25.934 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: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -350.590661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.590661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.590661 (E_RNA) where: Base-Base interactions energy: -181.698 where: short stacking energy: -94.610 Base-Backbone interact. energy: 0.570 local terms energy: -169.462141 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -11.128 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -286.514426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.514426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.514426 (E_RNA) where: Base-Base interactions energy: -128.717 where: short stacking energy: -63.625 Base-Backbone interact. energy: -0.285 local terms energy: -157.511558 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: 3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -982.612160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.612160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.612160 (E_RNA) where: Base-Base interactions energy: -677.348 where: short stacking energy: -296.185 Base-Backbone interact. energy: -0.021 local terms energy: -305.243133 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -95.658 Dist. restrs. and SS energy: 0.000 (S_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: 391 Temperature: 0.950000 Total energy: -902.635380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.635380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.635380 (E_RNA) where: Base-Base interactions energy: -610.660 where: short stacking energy: -261.372 Base-Backbone interact. energy: -0.658 local terms energy: -291.317078 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -87.863 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: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -917.129728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.129728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.129728 (E_RNA) where: Base-Base interactions energy: -631.945 where: short stacking energy: -271.563 Base-Backbone interact. energy: -1.438 local terms energy: -283.746979 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -89.435 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: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -854.497116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.497116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.497116 (E_RNA) where: Base-Base interactions energy: -574.852 where: short stacking energy: -262.583 Base-Backbone interact. energy: -3.052 local terms energy: -276.592418 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -85.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -794.462344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.462344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.462344 (E_RNA) where: Base-Base interactions energy: -557.357 where: short stacking energy: -239.651 Base-Backbone interact. energy: -0.896 local terms energy: -236.209450 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -69.380 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: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -706.276908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.276908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.276908 (E_RNA) where: Base-Base interactions energy: -476.266 where: short stacking energy: -193.531 Base-Backbone interact. energy: 5.445 local terms energy: -235.455881 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -53.175 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: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -574.760378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.760378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.760378 (E_RNA) where: Base-Base interactions energy: -350.729 where: short stacking energy: -173.254 Base-Backbone interact. energy: -1.759 local terms energy: -222.272052 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -44.634 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -355.041524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.041524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.041524 (E_RNA) where: Base-Base interactions energy: -172.235 where: short stacking energy: -102.056 Base-Backbone interact. energy: -1.055 local terms energy: -181.751595 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -17.031 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: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -398.994925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.994925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.994925 (E_RNA) where: Base-Base interactions energy: -226.787 where: short stacking energy: -123.258 Base-Backbone interact. energy: -1.004 local terms energy: -171.204190 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -19.238 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: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -316.587389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.587389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.587389 (E_RNA) where: Base-Base interactions energy: -172.596 where: short stacking energy: -91.911 Base-Backbone interact. energy: -1.207 local terms energy: -142.784299 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: 2.870 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: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -979.468992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.468992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.468992 (E_RNA) where: Base-Base interactions energy: -685.905 where: short stacking energy: -303.717 Base-Backbone interact. energy: -0.031 local terms energy: -293.532219 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -62.494 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -95.190 Dist. restrs. and SS energy: 0.000 (S_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: 392 Temperature: 0.950000 Total energy: -891.400456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.400456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.400456 (E_RNA) where: Base-Base interactions energy: -612.242 where: short stacking energy: -255.901 Base-Backbone interact. energy: -0.783 local terms energy: -278.375518 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -56.655 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -79.521 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -910.665830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.665830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.665830 (E_RNA) where: Base-Base interactions energy: -640.580 where: short stacking energy: -265.593 Base-Backbone interact. energy: -0.190 local terms energy: -269.896511 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -75.689 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: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -844.764728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.764728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.764728 (E_RNA) where: Base-Base interactions energy: -567.610 where: short stacking energy: -254.716 Base-Backbone interact. energy: -0.483 local terms energy: -276.671811 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -73.438 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: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -742.071065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.071065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.071065 (E_RNA) where: Base-Base interactions energy: -497.284 where: short stacking energy: -209.197 Base-Backbone interact. energy: 1.219 local terms energy: -246.006044 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -64.842 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -746.538338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.538338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.538338 (E_RNA) where: Base-Base interactions energy: -525.431 where: short stacking energy: -219.760 Base-Backbone interact. energy: -1.513 local terms energy: -219.594264 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -62.523 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -574.131591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.131591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131591 (E_RNA) where: Base-Base interactions energy: -370.983 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.313 local terms energy: -202.834911 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.000 (S_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: -361.582658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.582658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.582658 (E_RNA) where: Base-Base interactions energy: -190.893 where: short stacking energy: -117.335 Base-Backbone interact. energy: -1.572 local terms energy: -169.117748 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -7.255 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: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -329.080140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.080140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.080140 (E_RNA) where: Base-Base interactions energy: -156.206 where: short stacking energy: -92.193 Base-Backbone interact. energy: -0.432 local terms energy: -172.441987 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -6.390 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -327.963675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.963675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.963675 (E_RNA) where: Base-Base interactions energy: -163.105 where: short stacking energy: -92.459 Base-Backbone interact. energy: 0.259 local terms energy: -165.117381 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -10.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -984.175586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.175586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.175586 (E_RNA) where: Base-Base interactions energy: -693.118 where: short stacking energy: -289.849 Base-Backbone interact. energy: -0.346 local terms energy: -290.711124 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -44.373 tors. eta vs tors. theta energy: -92.001 Dist. restrs. and SS energy: 0.000 (S_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: 393 Temperature: 0.950000 Total energy: -912.301985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.301985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.301985 (E_RNA) where: Base-Base interactions energy: -633.282 where: short stacking energy: -269.255 Base-Backbone interact. energy: -0.647 local terms energy: -278.373028 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -87.080 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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -917.322280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.322280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.322280 (E_RNA) where: Base-Base interactions energy: -638.542 where: short stacking energy: -263.367 Base-Backbone interact. energy: -1.015 local terms energy: -277.765274 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -80.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -843.966986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.966986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.966986 (E_RNA) where: Base-Base interactions energy: -570.508 where: short stacking energy: -240.093 Base-Backbone interact. energy: 0.032 local terms energy: -273.491482 where: bonds (distance) C4'-P energy: -57.334 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -76.757 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: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -727.587350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.587350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.587350 (E_RNA) where: Base-Base interactions energy: -495.540 where: short stacking energy: -227.647 Base-Backbone interact. energy: -0.465 local terms energy: -231.582969 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -59.056 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: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -754.496810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.496810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.496810 (E_RNA) where: Base-Base interactions energy: -534.499 where: short stacking energy: -207.273 Base-Backbone interact. energy: -1.479 local terms energy: -218.519356 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -575.965615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.965615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.965615 (E_RNA) where: Base-Base interactions energy: -342.614 where: short stacking energy: -173.079 Base-Backbone interact. energy: -1.542 local terms energy: -231.809315 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -55.691 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: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -378.499845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.499845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.499845 (E_RNA) where: Base-Base interactions energy: -207.759 where: short stacking energy: -105.017 Base-Backbone interact. energy: 7.434 local terms energy: -178.174827 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -10.943 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: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -245.532025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.532025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.532025 (E_RNA) where: Base-Base interactions energy: -96.067 where: short stacking energy: -74.749 Base-Backbone interact. energy: -0.633 local terms energy: -148.832017 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -383.641686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.641686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.641686 (E_RNA) where: Base-Base interactions energy: -207.651 where: short stacking energy: -117.599 Base-Backbone interact. energy: -0.628 local terms energy: -175.362541 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -20.737 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: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -989.605396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.605396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.605396 (E_RNA) where: Base-Base interactions energy: -680.628 where: short stacking energy: -284.440 Base-Backbone interact. energy: -0.042 local terms energy: -308.935447 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -91.716 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -907.817935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.817935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.817935 (E_RNA) where: Base-Base interactions energy: -616.028 where: short stacking energy: -269.532 Base-Backbone interact. energy: 0.599 local terms energy: -292.388536 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -87.242 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: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -895.258327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.258327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.258327 (E_RNA) where: Base-Base interactions energy: -631.273 where: short stacking energy: -259.634 Base-Backbone interact. energy: -0.310 local terms energy: -263.675273 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -80.274 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -835.977554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.977554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.977554 (E_RNA) where: Base-Base interactions energy: -576.168 where: short stacking energy: -250.799 Base-Backbone interact. energy: -0.042 local terms energy: -259.767391 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -77.955 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: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -775.689644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.689644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.689644 (E_RNA) where: Base-Base interactions energy: -529.919 where: short stacking energy: -222.365 Base-Backbone interact. energy: 0.024 local terms energy: -245.795165 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -60.067 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: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -679.660164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.660164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.660164 (E_RNA) where: Base-Base interactions energy: -452.542 where: short stacking energy: -184.172 Base-Backbone interact. energy: -1.839 local terms energy: -225.278478 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -54.155 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -572.051875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.051875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051875 (E_RNA) where: Base-Base interactions energy: -365.406 where: short stacking energy: -189.600 Base-Backbone interact. energy: 0.010 local terms energy: -206.656339 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -52.692 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: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -338.204736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.204736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.204736 (E_RNA) where: Base-Base interactions energy: -182.153 where: short stacking energy: -92.600 Base-Backbone interact. energy: 2.556 local terms energy: -158.607665 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -365.417747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.417747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.417747 (E_RNA) where: Base-Base interactions energy: -185.586 where: short stacking energy: -103.229 Base-Backbone interact. energy: 2.508 local terms energy: -182.340277 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -27.750 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: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -220.126767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.126767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.126767 (E_RNA) where: Base-Base interactions energy: -87.359 where: short stacking energy: -57.949 Base-Backbone interact. energy: -1.040 local terms energy: -131.727957 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: 5.780 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: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -991.559657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.559657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.559657 (E_RNA) where: Base-Base interactions energy: -683.736 where: short stacking energy: -289.405 Base-Backbone interact. energy: -0.762 local terms energy: -307.061455 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -48.449 tors. eta vs tors. theta energy: -97.108 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: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -917.685504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.685504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.685504 (E_RNA) where: Base-Base interactions energy: -624.845 where: short stacking energy: -268.800 Base-Backbone interact. energy: -0.254 local terms energy: -292.586505 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -87.022 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: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -895.492904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.492904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.492904 (E_RNA) where: Base-Base interactions energy: -615.664 where: short stacking energy: -261.730 Base-Backbone interact. energy: 0.369 local terms energy: -280.197845 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -87.103 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: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -845.912022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.912022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.912022 (E_RNA) where: Base-Base interactions energy: -578.327 where: short stacking energy: -250.177 Base-Backbone interact. energy: -0.807 local terms energy: -266.777878 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -77.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -773.856589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.856589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.856589 (E_RNA) where: Base-Base interactions energy: -528.760 where: short stacking energy: -200.305 Base-Backbone interact. energy: 0.393 local terms energy: -245.489523 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -59.948 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -615.276876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.276876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.276876 (E_RNA) where: Base-Base interactions energy: -388.965 where: short stacking energy: -189.138 Base-Backbone interact. energy: 0.416 local terms energy: -226.727965 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: 0.000 (S_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: 395 Temperature: 1.200000 Total energy: -657.269003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.269003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.269003 (E_RNA) where: Base-Base interactions energy: -442.676 where: short stacking energy: -183.147 Base-Backbone interact. energy: -0.344 local terms energy: -214.248362 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -49.864 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -413.525979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.525979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.525979 (E_RNA) where: Base-Base interactions energy: -228.694 where: short stacking energy: -116.505 Base-Backbone interact. energy: 0.478 local terms energy: -185.309973 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -20.799 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: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -338.021197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.021197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.021197 (E_RNA) where: Base-Base interactions energy: -174.901 where: short stacking energy: -99.117 Base-Backbone interact. energy: -1.365 local terms energy: -161.755058 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -11.555 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: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -212.952625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.952625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.952625 (E_RNA) where: Base-Base interactions energy: -68.659 where: short stacking energy: -46.466 Base-Backbone interact. energy: 0.459 local terms energy: -144.752251 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: 7.037 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: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -991.851116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.851116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.851116 (E_RNA) where: Base-Base interactions energy: -686.926 where: short stacking energy: -300.339 Base-Backbone interact. energy: -1.050 local terms energy: -303.875124 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -92.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -918.657291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.657291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.657291 (E_RNA) where: Base-Base interactions energy: -646.456 where: short stacking energy: -280.004 Base-Backbone interact. energy: -0.098 local terms energy: -272.103378 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -78.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -869.561979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.561979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.561979 (E_RNA) where: Base-Base interactions energy: -605.792 where: short stacking energy: -266.200 Base-Backbone interact. energy: -0.347 local terms energy: -263.422980 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -81.700 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: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -883.223916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.223916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.223916 (E_RNA) where: Base-Base interactions energy: -595.971 where: short stacking energy: -257.899 Base-Backbone interact. energy: -0.197 local terms energy: -287.055771 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -88.580 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -797.974364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.974364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.974364 (E_RNA) where: Base-Base interactions energy: -538.204 where: short stacking energy: -214.782 Base-Backbone interact. energy: -1.286 local terms energy: -258.484774 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -68.499 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -684.399177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.399177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.399177 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -203.227 Base-Backbone interact. energy: -0.420 local terms energy: -250.308458 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -64.519 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -662.636011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.636011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.636011 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -193.362 Base-Backbone interact. energy: -0.488 local terms energy: -238.538991 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -61.299 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: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -384.985685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.985685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.985685 (E_RNA) where: Base-Base interactions energy: -216.028 where: short stacking energy: -121.359 Base-Backbone interact. energy: -0.496 local terms energy: -168.461731 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -18.776 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: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -256.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.809484 (E_RNA) where: Base-Base interactions energy: -95.356 where: short stacking energy: -75.448 Base-Backbone interact. energy: -0.432 local terms energy: -161.021524 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -4.177 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: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -313.956001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.956001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.956001 (E_RNA) where: Base-Base interactions energy: -146.398 where: short stacking energy: -89.504 Base-Backbone interact. energy: -0.384 local terms energy: -167.173945 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -986.205475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.205475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.205475 (E_RNA) where: Base-Base interactions energy: -684.051 where: short stacking energy: -303.909 Base-Backbone interact. energy: -0.117 local terms energy: -302.037179 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -96.697 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: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -915.864497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.864497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.864497 (E_RNA) where: Base-Base interactions energy: -625.609 where: short stacking energy: -272.228 Base-Backbone interact. energy: 0.482 local terms energy: -290.737618 where: bonds (distance) C4'-P energy: -56.665 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -84.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -883.154181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.154181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.154181 (E_RNA) where: Base-Base interactions energy: -609.727 where: short stacking energy: -275.316 Base-Backbone interact. energy: -0.458 local terms energy: -272.968622 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -83.841 Dist. restrs. and SS energy: 0.000 (S_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: 397 Temperature: 1.050000 Total energy: -883.358394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.358394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.358394 (E_RNA) where: Base-Base interactions energy: -592.245 where: short stacking energy: -249.139 Base-Backbone interact. energy: -0.129 local terms energy: -290.984454 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -79.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -763.111402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.111402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.111402 (E_RNA) where: Base-Base interactions energy: -514.858 where: short stacking energy: -207.094 Base-Backbone interact. energy: -2.089 local terms energy: -246.163938 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -60.837 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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -714.924246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.924246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.924246 (E_RNA) where: Base-Base interactions energy: -485.688 where: short stacking energy: -213.833 Base-Backbone interact. energy: -0.633 local terms energy: -228.603257 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -66.254 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: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -629.263498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.263498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.263498 (E_RNA) where: Base-Base interactions energy: -402.451 where: short stacking energy: -181.336 Base-Backbone interact. energy: -0.579 local terms energy: -226.233205 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -49.294 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: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -435.796215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.796215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.796215 (E_RNA) where: Base-Base interactions energy: -250.762 where: short stacking energy: -128.161 Base-Backbone interact. energy: -0.085 local terms energy: -184.949180 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -25.303 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: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -228.531128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.531128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.531128 (E_RNA) where: Base-Base interactions energy: -93.038 where: short stacking energy: -75.002 Base-Backbone interact. energy: 3.748 local terms energy: -139.241310 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -299.963413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.963413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.963413 (E_RNA) where: Base-Base interactions energy: -168.135 where: short stacking energy: -101.406 Base-Backbone interact. energy: -1.080 local terms energy: -130.748788 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -4.931 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: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -971.460229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.460229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.460229 (E_RNA) where: Base-Base interactions energy: -670.879 where: short stacking energy: -289.633 Base-Backbone interact. energy: -0.388 local terms energy: -300.193325 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -95.617 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: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -935.286705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.286705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.286705 (E_RNA) where: Base-Base interactions energy: -643.457 where: short stacking energy: -277.113 Base-Backbone interact. energy: -0.297 local terms energy: -291.532796 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -92.104 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: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -865.736206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.736206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.736206 (E_RNA) where: Base-Base interactions energy: -589.807 where: short stacking energy: -257.963 Base-Backbone interact. energy: -0.035 local terms energy: -275.894828 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -78.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -849.354407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.354407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.354407 (E_RNA) where: Base-Base interactions energy: -590.272 where: short stacking energy: -263.086 Base-Backbone interact. energy: -1.951 local terms energy: -257.131602 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -78.343 Dist. restrs. and SS energy: 0.000 (S_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: 398 Temperature: 1.100000 Total energy: -762.493776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.493776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.493776 (E_RNA) where: Base-Base interactions energy: -502.073 where: short stacking energy: -220.521 Base-Backbone interact. energy: 2.213 local terms energy: -262.634081 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -72.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -712.890918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.890918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.890918 (E_RNA) where: Base-Base interactions energy: -489.523 where: short stacking energy: -200.040 Base-Backbone interact. energy: -1.120 local terms energy: -222.248043 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -54.211 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: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -630.874392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.874392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.874392 (E_RNA) where: Base-Base interactions energy: -390.619 where: short stacking energy: -183.757 Base-Backbone interact. energy: -0.374 local terms energy: -239.881435 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -59.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -385.576095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.576095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.576095 (E_RNA) where: Base-Base interactions energy: -203.223 where: short stacking energy: -114.446 Base-Backbone interact. energy: 0.888 local terms energy: -183.240719 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.000 (S_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: 398 Temperature: 1.300000 Total energy: -319.624013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.624013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.624013 (E_RNA) where: Base-Base interactions energy: -175.339 where: short stacking energy: -81.204 Base-Backbone interact. energy: 1.361 local terms energy: -145.646280 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -8.020 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: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -234.701870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.701870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.701870 (E_RNA) where: Base-Base interactions energy: -87.191 where: short stacking energy: -63.837 Base-Backbone interact. energy: 1.213 local terms energy: -148.724357 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: 7.979 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: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -976.510713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.510713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.510713 (E_RNA) where: Base-Base interactions energy: -677.538 where: short stacking energy: -295.890 Base-Backbone interact. energy: -0.374 local terms energy: -298.599248 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -91.046 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: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -929.681288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.681288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.681288 (E_RNA) where: Base-Base interactions energy: -641.308 where: short stacking energy: -281.798 Base-Backbone interact. energy: -1.085 local terms energy: -287.288306 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -92.594 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: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -864.637773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.637773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.637773 (E_RNA) where: Base-Base interactions energy: -585.637 where: short stacking energy: -246.660 Base-Backbone interact. energy: -0.514 local terms energy: -278.486552 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -75.556 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: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -868.295863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.295863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.295863 (E_RNA) where: Base-Base interactions energy: -592.096 where: short stacking energy: -255.086 Base-Backbone interact. energy: -1.682 local terms energy: -274.518225 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -83.196 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: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -741.792783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.792783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.792783 (E_RNA) where: Base-Base interactions energy: -498.144 where: short stacking energy: -238.877 Base-Backbone interact. energy: -1.133 local terms energy: -242.516016 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -76.509 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -767.012544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.012544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.012544 (E_RNA) where: Base-Base interactions energy: -516.559 where: short stacking energy: -211.124 Base-Backbone interact. energy: -1.014 local terms energy: -249.439518 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -65.952 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -637.258912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.258912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.258912 (E_RNA) where: Base-Base interactions energy: -409.258 where: short stacking energy: -193.966 Base-Backbone interact. energy: 1.531 local terms energy: -229.532409 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -55.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -446.261619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.261619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.261619 (E_RNA) where: Base-Base interactions energy: -268.538 where: short stacking energy: -139.860 Base-Backbone interact. energy: -2.396 local terms energy: -175.327407 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_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: 399 Temperature: 1.300000 Total energy: -332.319242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.319242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.319242 (E_RNA) where: Base-Base interactions energy: -168.747 where: short stacking energy: -87.575 Base-Backbone interact. energy: -0.794 local terms energy: -162.778204 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -9.468 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: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -224.637813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.637813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.637813 (E_RNA) where: Base-Base interactions energy: -83.502 where: short stacking energy: -56.874 Base-Backbone interact. energy: 1.197 local terms energy: -142.333498 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: 5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -975.715726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.715726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.715726 (E_RNA) where: Base-Base interactions energy: -675.215 where: short stacking energy: -287.376 Base-Backbone interact. energy: -0.132 local terms energy: -300.368731 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -96.031 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -932.062497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.062497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.062497 (E_RNA) where: Base-Base interactions energy: -645.304 where: short stacking energy: -258.420 Base-Backbone interact. energy: -0.927 local terms energy: -285.830757 where: bonds (distance) C4'-P energy: -55.302 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -82.253 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: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -894.396978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.396978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.396978 (E_RNA) where: Base-Base interactions energy: -611.866 where: short stacking energy: -277.985 Base-Backbone interact. energy: -0.070 local terms energy: -282.461639 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -90.274 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -843.422352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.422352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.422352 (E_RNA) where: Base-Base interactions energy: -571.886 where: short stacking energy: -249.860 Base-Backbone interact. energy: -2.011 local terms energy: -269.525688 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -82.495 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: 400 Temperature: 1.100000 Total energy: -774.214081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.214081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.214081 (E_RNA) where: Base-Base interactions energy: -540.410 where: short stacking energy: -227.249 Base-Backbone interact. energy: -1.275 local terms energy: -232.529290 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -59.288 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: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -731.908110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.908110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.908110 (E_RNA) where: Base-Base interactions energy: -485.787 where: short stacking energy: -210.266 Base-Backbone interact. energy: -0.119 local terms energy: -246.002364 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -70.004 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -654.605566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.605566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.605566 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -215.146 Base-Backbone interact. energy: -0.521 local terms energy: -217.063340 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -60.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -370.664042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.664042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.664042 (E_RNA) where: Base-Base interactions energy: -209.090 where: short stacking energy: -119.735 Base-Backbone interact. energy: -0.679 local terms energy: -160.894958 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -13.579 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: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -335.001867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.001867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.001867 (E_RNA) where: Base-Base interactions energy: -162.332 where: short stacking energy: -97.723 Base-Backbone interact. energy: 0.553 local terms energy: -173.223123 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -207.598177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.598177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.598177 (E_RNA) where: Base-Base interactions energy: -78.797 where: short stacking energy: -55.349 Base-Backbone interact. energy: -0.631 local terms energy: -128.170857 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: 14.977 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: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -984.071073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.071073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.071073 (E_RNA) where: Base-Base interactions energy: -678.190 where: short stacking energy: -292.852 Base-Backbone interact. energy: -0.451 local terms energy: -305.430191 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -49.788 tors. eta vs tors. theta energy: -96.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -890.006551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.006551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.006551 (E_RNA) where: Base-Base interactions energy: -605.189 where: short stacking energy: -262.020 Base-Backbone interact. energy: -1.042 local terms energy: -283.776144 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -86.576 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -924.960987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.960987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.960987 (E_RNA) where: Base-Base interactions energy: -640.243 where: short stacking energy: -262.929 Base-Backbone interact. energy: -0.396 local terms energy: -284.321760 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -88.381 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -855.271969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.271969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.271969 (E_RNA) where: Base-Base interactions energy: -592.603 where: short stacking energy: -253.140 Base-Backbone interact. energy: 0.029 local terms energy: -262.697897 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -69.851 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: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -770.193968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.193968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.193968 (E_RNA) where: Base-Base interactions energy: -524.163 where: short stacking energy: -212.901 Base-Backbone interact. energy: 0.793 local terms energy: -246.824118 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -58.990 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -735.848972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.848972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.848972 (E_RNA) where: Base-Base interactions energy: -487.487 where: short stacking energy: -189.498 Base-Backbone interact. energy: -0.315 local terms energy: -248.047403 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -65.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -639.785347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.785347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.785347 (E_RNA) where: Base-Base interactions energy: -424.674 where: short stacking energy: -181.606 Base-Backbone interact. energy: -0.497 local terms energy: -214.614112 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -49.971 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: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -368.830359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.830359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.830359 (E_RNA) where: Base-Base interactions energy: -189.700 where: short stacking energy: -99.299 Base-Backbone interact. energy: -0.557 local terms energy: -178.573406 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 0.000 (S_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: 401 Temperature: 1.300000 Total energy: -325.207978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.207978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.207978 (E_RNA) where: Base-Base interactions energy: -161.428 where: short stacking energy: -88.741 Base-Backbone interact. energy: 0.413 local terms energy: -164.192446 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -208.898440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.898440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.898440 (E_RNA) where: Base-Base interactions energy: -66.699 where: short stacking energy: -58.736 Base-Backbone interact. energy: 1.795 local terms energy: -143.993995 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -984.754079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.754079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.754079 (E_RNA) where: Base-Base interactions energy: -684.278 where: short stacking energy: -297.082 Base-Backbone interact. energy: -0.006 local terms energy: -300.469672 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -93.217 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: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -906.009828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.009828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.009828 (E_RNA) where: Base-Base interactions energy: -624.868 where: short stacking energy: -261.031 Base-Backbone interact. energy: -0.831 local terms energy: -280.310935 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -89.547 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: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -927.450057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.450057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.450057 (E_RNA) where: Base-Base interactions energy: -631.018 where: short stacking energy: -268.514 Base-Backbone interact. energy: 0.202 local terms energy: -296.634768 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -85.315 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: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -832.992152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.992152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.992152 (E_RNA) where: Base-Base interactions energy: -565.392 where: short stacking energy: -255.855 Base-Backbone interact. energy: 1.972 local terms energy: -269.572958 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -71.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -762.609106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.609106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.609106 (E_RNA) where: Base-Base interactions energy: -529.335 where: short stacking energy: -217.316 Base-Backbone interact. energy: 2.329 local terms energy: -235.604061 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -52.168 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: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -743.719738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.719738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.719738 (E_RNA) where: Base-Base interactions energy: -477.570 where: short stacking energy: -215.910 Base-Backbone interact. energy: -1.427 local terms energy: -264.723546 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -73.654 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: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -656.930476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.930476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.930476 (E_RNA) where: Base-Base interactions energy: -423.972 where: short stacking energy: -200.521 Base-Backbone interact. energy: -1.990 local terms energy: -230.968493 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -52.836 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -374.615789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.615789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.615789 (E_RNA) where: Base-Base interactions energy: -184.060 where: short stacking energy: -105.064 Base-Backbone interact. energy: -0.469 local terms energy: -190.086497 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.000 (S_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: 402 Temperature: 1.300000 Total energy: -331.375535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.375535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.375535 (E_RNA) where: Base-Base interactions energy: -162.106 where: short stacking energy: -106.144 Base-Backbone interact. energy: 0.294 local terms energy: -169.563418 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -3.084 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -205.849628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.849628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.849628 (E_RNA) where: Base-Base interactions energy: -57.707 where: short stacking energy: -53.385 Base-Backbone interact. energy: 1.133 local terms energy: -149.275400 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -0.059 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: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -991.889818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.889818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.889818 (E_RNA) where: Base-Base interactions energy: -689.491 where: short stacking energy: -290.492 Base-Backbone interact. energy: -0.065 local terms energy: -302.333574 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -61.049 flat angles P-C4'-P energy: -46.928 tors. eta vs tors. theta energy: -98.979 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: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -955.090459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.090459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.090459 (E_RNA) where: Base-Base interactions energy: -667.472 where: short stacking energy: -290.878 Base-Backbone interact. energy: -0.107 local terms energy: -287.510487 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -89.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -870.335478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.335478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.335478 (E_RNA) where: Base-Base interactions energy: -590.193 where: short stacking energy: -250.464 Base-Backbone interact. energy: -0.437 local terms energy: -279.705807 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -75.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -834.313451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.313451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.313451 (E_RNA) where: Base-Base interactions energy: -565.151 where: short stacking energy: -243.647 Base-Backbone interact. energy: -0.148 local terms energy: -269.014476 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -77.666 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -764.208324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.208324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.208324 (E_RNA) where: Base-Base interactions energy: -532.781 where: short stacking energy: -228.129 Base-Backbone interact. energy: 0.523 local terms energy: -231.950249 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -58.762 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: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -765.890250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.890250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.890250 (E_RNA) where: Base-Base interactions energy: -512.059 where: short stacking energy: -220.778 Base-Backbone interact. energy: 0.908 local terms energy: -254.739364 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -67.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -627.001489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.001489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.001489 (E_RNA) where: Base-Base interactions energy: -396.604 where: short stacking energy: -173.938 Base-Backbone interact. energy: -0.805 local terms energy: -229.592447 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -49.154 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: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -391.058615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.058615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.058615 (E_RNA) where: Base-Base interactions energy: -195.944 where: short stacking energy: -109.829 Base-Backbone interact. energy: -0.899 local terms energy: -194.216284 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -23.438 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: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -337.328247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.328247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.328247 (E_RNA) where: Base-Base interactions energy: -159.021 where: short stacking energy: -90.399 Base-Backbone interact. energy: -0.726 local terms energy: -177.580370 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -8.078 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -221.136198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.136198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.136198 (E_RNA) where: Base-Base interactions energy: -64.288 where: short stacking energy: -58.731 Base-Backbone interact. energy: -0.026 local terms energy: -156.822084 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: 1.868 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: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -983.636198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.636198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.636198 (E_RNA) where: Base-Base interactions energy: -682.823 where: short stacking energy: -295.728 Base-Backbone interact. energy: -0.358 local terms energy: -300.454572 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -96.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -958.613860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.613860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.613860 (E_RNA) where: Base-Base interactions energy: -660.611 where: short stacking energy: -276.291 Base-Backbone interact. energy: 0.167 local terms energy: -298.169788 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -94.612 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: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -878.206700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.206700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.206700 (E_RNA) where: Base-Base interactions energy: -592.851 where: short stacking energy: -260.669 Base-Backbone interact. energy: -1.270 local terms energy: -284.086270 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -80.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -857.702757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.702757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.702757 (E_RNA) where: Base-Base interactions energy: -585.458 where: short stacking energy: -258.091 Base-Backbone interact. energy: -0.216 local terms energy: -272.028035 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -77.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -779.312031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.312031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.312031 (E_RNA) where: Base-Base interactions energy: -530.694 where: short stacking energy: -234.659 Base-Backbone interact. energy: -0.533 local terms energy: -248.084365 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -66.265 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -756.215451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.215451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.215451 (E_RNA) where: Base-Base interactions energy: -506.791 where: short stacking energy: -227.923 Base-Backbone interact. energy: -2.587 local terms energy: -246.837421 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -63.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -637.259550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.259550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.259550 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -191.540 Base-Backbone interact. energy: -1.352 local terms energy: -218.284771 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -47.580 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -422.795402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.795402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.795402 (E_RNA) where: Base-Base interactions energy: -246.200 where: short stacking energy: -130.210 Base-Backbone interact. energy: -1.612 local terms energy: -174.982573 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -19.480 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -344.602954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.602954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.602954 (E_RNA) where: Base-Base interactions energy: -167.618 where: short stacking energy: -104.521 Base-Backbone interact. energy: -0.350 local terms energy: -176.635596 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -20.320 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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -228.896540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.896540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.896540 (E_RNA) where: Base-Base interactions energy: -70.474 where: short stacking energy: -60.378 Base-Backbone interact. energy: -0.988 local terms energy: -157.435031 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: 5.538 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: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -986.756746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.756746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.756746 (E_RNA) where: Base-Base interactions energy: -674.514 where: short stacking energy: -283.152 Base-Backbone interact. energy: -0.308 local terms energy: -311.934931 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -95.193 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: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -955.610053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.610053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.610053 (E_RNA) where: Base-Base interactions energy: -669.014 where: short stacking energy: -288.136 Base-Backbone interact. energy: 1.628 local terms energy: -288.224591 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -89.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -863.196200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.196200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.196200 (E_RNA) where: Base-Base interactions energy: -594.790 where: short stacking energy: -250.462 Base-Backbone interact. energy: -0.328 local terms energy: -268.078153 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -82.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -844.155843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.155843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.155843 (E_RNA) where: Base-Base interactions energy: -577.013 where: short stacking energy: -252.814 Base-Backbone interact. energy: -0.518 local terms energy: -266.625464 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -76.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -799.614651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.614651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.614651 (E_RNA) where: Base-Base interactions energy: -542.260 where: short stacking energy: -233.979 Base-Backbone interact. energy: -0.612 local terms energy: -256.742082 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -64.625 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: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -769.775628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.775628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.775628 (E_RNA) where: Base-Base interactions energy: -551.058 where: short stacking energy: -233.298 Base-Backbone interact. energy: -0.637 local terms energy: -218.080592 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -73.147 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: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -639.234561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.234561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.234561 (E_RNA) where: Base-Base interactions energy: -428.571 where: short stacking energy: -189.278 Base-Backbone interact. energy: -0.771 local terms energy: -209.891857 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -51.882 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: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -406.817120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.817120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.817120 (E_RNA) where: Base-Base interactions energy: -223.153 where: short stacking energy: -123.238 Base-Backbone interact. energy: -2.941 local terms energy: -180.722515 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -24.496 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: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -324.055669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.055669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.055669 (E_RNA) where: Base-Base interactions energy: -170.206 where: short stacking energy: -104.397 Base-Backbone interact. energy: 0.604 local terms energy: -154.454169 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -233.814190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.814190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.814190 (E_RNA) where: Base-Base interactions energy: -79.393 where: short stacking energy: -70.106 Base-Backbone interact. energy: -0.639 local terms energy: -153.782425 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -3.920 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: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -982.825690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.825690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.825690 (E_RNA) where: Base-Base interactions energy: -690.843 where: short stacking energy: -293.456 Base-Backbone interact. energy: -0.236 local terms energy: -291.746624 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -91.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -954.609514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.609514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.609514 (E_RNA) where: Base-Base interactions energy: -664.382 where: short stacking energy: -278.905 Base-Backbone interact. energy: -0.557 local terms energy: -289.670905 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -61.452 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -86.348 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: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -878.946781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.946781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.946781 (E_RNA) where: Base-Base interactions energy: -597.968 where: short stacking energy: -247.450 Base-Backbone interact. energy: -0.331 local terms energy: -280.648208 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -82.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -839.912510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.912510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.912510 (E_RNA) where: Base-Base interactions energy: -582.835 where: short stacking energy: -246.371 Base-Backbone interact. energy: -1.348 local terms energy: -255.729587 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -57.539 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -74.790 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: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -753.259524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.259524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.259524 (E_RNA) where: Base-Base interactions energy: -505.914 where: short stacking energy: -226.075 Base-Backbone interact. energy: -0.389 local terms energy: -246.956710 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -65.210 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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -738.488871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.488871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.488871 (E_RNA) where: Base-Base interactions energy: -520.028 where: short stacking energy: -213.795 Base-Backbone interact. energy: -0.527 local terms energy: -217.933726 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -70.030 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: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -671.408879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.408879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.408879 (E_RNA) where: Base-Base interactions energy: -450.020 where: short stacking energy: -200.999 Base-Backbone interact. energy: -0.743 local terms energy: -220.645932 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -56.533 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: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -416.488002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.488002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.488002 (E_RNA) where: Base-Base interactions energy: -227.157 where: short stacking energy: -112.944 Base-Backbone interact. energy: 2.151 local terms energy: -191.482194 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -21.944 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -335.701735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.701735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.701735 (E_RNA) where: Base-Base interactions energy: -173.111 where: short stacking energy: -100.178 Base-Backbone interact. energy: 0.197 local terms energy: -162.787495 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -8.316 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: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -224.301608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.301608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.301608 (E_RNA) where: Base-Base interactions energy: -85.540 where: short stacking energy: -67.499 Base-Backbone interact. energy: -1.335 local terms energy: -137.426593 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.517 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -986.856627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.856627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.856627 (E_RNA) where: Base-Base interactions energy: -689.979 where: short stacking energy: -294.981 Base-Backbone interact. energy: -0.671 local terms energy: -296.206840 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -95.408 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: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -898.851425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.851425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.851425 (E_RNA) where: Base-Base interactions energy: -617.258 where: short stacking energy: -277.634 Base-Backbone interact. energy: -0.958 local terms energy: -280.634894 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -84.462 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -922.520935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.520935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.520935 (E_RNA) where: Base-Base interactions energy: -646.721 where: short stacking energy: -261.066 Base-Backbone interact. energy: -0.149 local terms energy: -275.650816 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -83.547 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -853.336180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.336180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.336180 (E_RNA) where: Base-Base interactions energy: -591.188 where: short stacking energy: -258.665 Base-Backbone interact. energy: -0.291 local terms energy: -261.857720 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -77.408 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: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -812.939070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.939070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.939070 (E_RNA) where: Base-Base interactions energy: -556.307 where: short stacking energy: -240.155 Base-Backbone interact. energy: 0.320 local terms energy: -256.952685 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -68.450 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -745.100654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.100654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.100654 (E_RNA) where: Base-Base interactions energy: -479.577 where: short stacking energy: -214.388 Base-Backbone interact. energy: -0.715 local terms energy: -264.808461 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -61.915 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -696.070968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.070968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.070968 (E_RNA) where: Base-Base interactions energy: -455.893 where: short stacking energy: -195.570 Base-Backbone interact. energy: 3.715 local terms energy: -243.892660 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -58.985 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: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -365.479434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.479434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.479434 (E_RNA) where: Base-Base interactions energy: -186.167 where: short stacking energy: -126.427 Base-Backbone interact. energy: -0.148 local terms energy: -179.164564 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -21.904 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: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -375.332949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.332949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.332949 (E_RNA) where: Base-Base interactions energy: -199.024 where: short stacking energy: -96.084 Base-Backbone interact. energy: 0.089 local terms energy: -176.398508 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -20.776 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -221.303840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.303840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.303840 (E_RNA) where: Base-Base interactions energy: -84.211 where: short stacking energy: -58.700 Base-Backbone interact. energy: -1.951 local terms energy: -135.141400 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: 3.384 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: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -986.103076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.103076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.103076 (E_RNA) where: Base-Base interactions energy: -682.023 where: short stacking energy: -285.964 Base-Backbone interact. energy: -0.755 local terms energy: -303.324861 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -95.957 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: 408 Temperature: 0.950000 Total energy: -903.450416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.450416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.450416 (E_RNA) where: Base-Base interactions energy: -616.343 where: short stacking energy: -267.127 Base-Backbone interact. energy: -0.792 local terms energy: -286.315026 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -88.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -918.321395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.321395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.321395 (E_RNA) where: Base-Base interactions energy: -637.238 where: short stacking energy: -267.572 Base-Backbone interact. energy: -0.264 local terms energy: -280.819428 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -61.459 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -86.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -837.994546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.994546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.994546 (E_RNA) where: Base-Base interactions energy: -559.345 where: short stacking energy: -245.462 Base-Backbone interact. energy: -1.758 local terms energy: -276.892105 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -74.579 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: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -812.798281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.798281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.798281 (E_RNA) where: Base-Base interactions energy: -566.979 where: short stacking energy: -240.031 Base-Backbone interact. energy: -0.755 local terms energy: -245.064667 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -73.102 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: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -739.902040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.902040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.902040 (E_RNA) where: Base-Base interactions energy: -499.030 where: short stacking energy: -209.958 Base-Backbone interact. energy: -1.104 local terms energy: -239.767627 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -67.267 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -678.317920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.317920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.317920 (E_RNA) where: Base-Base interactions energy: -451.890 where: short stacking energy: -203.799 Base-Backbone interact. energy: 0.062 local terms energy: -226.489479 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.000 (S_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: 408 Temperature: 1.250000 Total energy: -329.832024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.832024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.832024 (E_RNA) where: Base-Base interactions energy: -156.917 where: short stacking energy: -100.988 Base-Backbone interact. energy: -2.280 local terms energy: -170.634982 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -369.515589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.515589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.515589 (E_RNA) where: Base-Base interactions energy: -197.850 where: short stacking energy: -109.446 Base-Backbone interact. energy: -0.789 local terms energy: -170.876350 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -11.145 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -241.803006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.803006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.803006 (E_RNA) where: Base-Base interactions energy: -102.077 where: short stacking energy: -63.375 Base-Backbone interact. energy: 1.393 local terms energy: -141.118755 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -3.776 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: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -992.482329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.482329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.482329 (E_RNA) where: Base-Base interactions energy: -687.934 where: short stacking energy: -289.944 Base-Backbone interact. energy: -0.317 local terms energy: -304.231129 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -95.288 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -947.364723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.364723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.364723 (E_RNA) where: Base-Base interactions energy: -665.742 where: short stacking energy: -280.643 Base-Backbone interact. energy: -0.641 local terms energy: -280.981954 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -93.092 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: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -904.211349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.211349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.211349 (E_RNA) where: Base-Base interactions energy: -614.192 where: short stacking energy: -270.679 Base-Backbone interact. energy: -1.123 local terms energy: -288.897165 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -90.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -845.621572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.621572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.621572 (E_RNA) where: Base-Base interactions energy: -564.922 where: short stacking energy: -272.996 Base-Backbone interact. energy: -0.362 local terms energy: -280.337383 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -59.374 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -83.354 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: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -764.619455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.619455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.619455 (E_RNA) where: Base-Base interactions energy: -532.688 where: short stacking energy: -217.127 Base-Backbone interact. energy: 0.541 local terms energy: -232.472781 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -61.232 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: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -761.739389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.739389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.739389 (E_RNA) where: Base-Base interactions energy: -504.098 where: short stacking energy: -218.070 Base-Backbone interact. energy: -0.700 local terms energy: -256.940863 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -74.631 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: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -696.081201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.081201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.081201 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -201.333 Base-Backbone interact. energy: -0.546 local terms energy: -252.146555 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -62.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -381.425282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.425282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.425282 (E_RNA) where: Base-Base interactions energy: -225.653 where: short stacking energy: -112.520 Base-Backbone interact. energy: -0.048 local terms energy: -155.724821 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -5.230 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: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -347.962568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.962568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.962568 (E_RNA) where: Base-Base interactions energy: -174.520 where: short stacking energy: -101.137 Base-Backbone interact. energy: 0.964 local terms energy: -174.406476 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -226.585623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.585623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.585623 (E_RNA) where: Base-Base interactions energy: -83.504 where: short stacking energy: -54.668 Base-Backbone interact. energy: -1.471 local terms energy: -141.610956 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: 0.325 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: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -985.940337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.940337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.940337 (E_RNA) where: Base-Base interactions energy: -686.727 where: short stacking energy: -285.062 Base-Backbone interact. energy: 0.874 local terms energy: -300.087047 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -92.125 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -960.214969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.214969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.214969 (E_RNA) where: Base-Base interactions energy: -666.910 where: short stacking energy: -285.035 Base-Backbone interact. energy: -0.224 local terms energy: -293.080953 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -90.278 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: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -887.599701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.599701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.599701 (E_RNA) where: Base-Base interactions energy: -603.692 where: short stacking energy: -255.937 Base-Backbone interact. energy: -1.794 local terms energy: -282.113909 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -85.215 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: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -829.504609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.504609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.504609 (E_RNA) where: Base-Base interactions energy: -559.916 where: short stacking energy: -249.074 Base-Backbone interact. energy: -0.053 local terms energy: -269.535625 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -76.119 Dist. restrs. and SS energy: 0.000 (S_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: 410 Temperature: 1.100000 Total energy: -778.907421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.907421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.907421 (E_RNA) where: Base-Base interactions energy: -530.673 where: short stacking energy: -233.633 Base-Backbone interact. energy: -0.440 local terms energy: -247.794654 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -71.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -755.126202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.126202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.126202 (E_RNA) where: Base-Base interactions energy: -521.914 where: short stacking energy: -217.716 Base-Backbone interact. energy: -0.449 local terms energy: -232.763659 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -61.804 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: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -660.783532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.783532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.783532 (E_RNA) where: Base-Base interactions energy: -440.202 where: short stacking energy: -209.601 Base-Backbone interact. energy: -0.434 local terms energy: -220.147721 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -399.333688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.333688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.333688 (E_RNA) where: Base-Base interactions energy: -223.884 where: short stacking energy: -112.471 Base-Backbone interact. energy: -2.251 local terms energy: -173.198600 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.000 (S_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: 410 Temperature: 1.300000 Total energy: -322.227906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.227906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.227906 (E_RNA) where: Base-Base interactions energy: -149.983 where: short stacking energy: -70.399 Base-Backbone interact. energy: -2.483 local terms energy: -169.761761 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -9.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -228.935648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.935648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.935648 (E_RNA) where: Base-Base interactions energy: -88.416 where: short stacking energy: -75.432 Base-Backbone interact. energy: 1.797 local terms energy: -142.316273 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: 4.304 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: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -988.331974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.331974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.331974 (E_RNA) where: Base-Base interactions energy: -687.679 where: short stacking energy: -285.312 Base-Backbone interact. energy: -0.322 local terms energy: -300.330672 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -90.450 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -951.903998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.903998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.903998 (E_RNA) where: Base-Base interactions energy: -657.325 where: short stacking energy: -277.392 Base-Backbone interact. energy: -0.376 local terms energy: -294.202819 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -82.107 Dist. restrs. and SS energy: 0.000 (S_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: 411 Temperature: 1.000000 Total energy: -873.683966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.683966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.683966 (E_RNA) where: Base-Base interactions energy: -591.134 where: short stacking energy: -248.690 Base-Backbone interact. energy: -1.410 local terms energy: -281.139566 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -80.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -813.817078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.817078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.817078 (E_RNA) where: Base-Base interactions energy: -552.988 where: short stacking energy: -240.942 Base-Backbone interact. energy: -1.564 local terms energy: -259.265248 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -78.828 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: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -825.894577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.894577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.894577 (E_RNA) where: Base-Base interactions energy: -568.844 where: short stacking energy: -255.483 Base-Backbone interact. energy: -0.157 local terms energy: -256.893531 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -77.677 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: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -755.134058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.134058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.134058 (E_RNA) where: Base-Base interactions energy: -515.943 where: short stacking energy: -215.712 Base-Backbone interact. energy: -0.045 local terms energy: -239.146539 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -60.006 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: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -643.711452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.711452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.711452 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -186.740 Base-Backbone interact. energy: -0.855 local terms energy: -236.271373 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -54.746 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -353.490118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.490118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.490118 (E_RNA) where: Base-Base interactions energy: -195.314 where: short stacking energy: -109.277 Base-Backbone interact. energy: 2.810 local terms energy: -160.985962 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -22.234 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -393.882429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.882429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.882429 (E_RNA) where: Base-Base interactions energy: -217.134 where: short stacking energy: -112.812 Base-Backbone interact. energy: 2.633 local terms energy: -179.381916 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -17.619 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: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -234.054947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.054947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.054947 (E_RNA) where: Base-Base interactions energy: -81.290 where: short stacking energy: -71.791 Base-Backbone interact. energy: -3.135 local terms energy: -149.629363 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -1.687 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: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -977.929719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.929719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.929719 (E_RNA) where: Base-Base interactions energy: -678.351 where: short stacking energy: -289.929 Base-Backbone interact. energy: -0.704 local terms energy: -298.874654 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -61.640 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -95.393 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: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -958.821712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.821712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.821712 (E_RNA) where: Base-Base interactions energy: -668.106 where: short stacking energy: -282.247 Base-Backbone interact. energy: -0.610 local terms energy: -290.105760 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -42.562 tors. eta vs tors. theta energy: -87.818 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: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -897.133215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.133215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.133215 (E_RNA) where: Base-Base interactions energy: -607.657 where: short stacking energy: -286.668 Base-Backbone interact. energy: -0.776 local terms energy: -288.700051 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -90.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -820.622603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.622603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.622603 (E_RNA) where: Base-Base interactions energy: -544.577 where: short stacking energy: -248.627 Base-Backbone interact. energy: -1.412 local terms energy: -274.632990 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -76.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -821.498379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.498379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.498379 (E_RNA) where: Base-Base interactions energy: -571.628 where: short stacking energy: -254.052 Base-Backbone interact. energy: -0.548 local terms energy: -249.321826 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -74.781 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: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -775.506011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.506011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.506011 (E_RNA) where: Base-Base interactions energy: -536.539 where: short stacking energy: -217.830 Base-Backbone interact. energy: -1.031 local terms energy: -237.935356 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -66.530 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: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -670.377924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.377924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.377924 (E_RNA) where: Base-Base interactions energy: -458.811 where: short stacking energy: -210.368 Base-Backbone interact. energy: -0.463 local terms energy: -211.103825 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.000 (S_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: -342.386067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.386067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.386067 (E_RNA) where: Base-Base interactions energy: -167.528 where: short stacking energy: -97.675 Base-Backbone interact. energy: 0.454 local terms energy: -175.312066 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -18.935 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: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -354.974638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.974638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.974638 (E_RNA) where: Base-Base interactions energy: -183.364 where: short stacking energy: -89.376 Base-Backbone interact. energy: -1.665 local terms energy: -169.945612 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -11.844 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -232.405164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.405164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.405164 (E_RNA) where: Base-Base interactions energy: -79.146 where: short stacking energy: -48.215 Base-Backbone interact. energy: -1.196 local terms energy: -152.063492 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: 21.610 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: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1000.670416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.670416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.670416 (E_RNA) where: Base-Base interactions energy: -700.648 where: short stacking energy: -316.289 Base-Backbone interact. energy: 0.656 local terms energy: -300.677871 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -47.619 tors. eta vs tors. theta energy: -94.919 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -964.981603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.981603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.981603 (E_RNA) where: Base-Base interactions energy: -666.080 where: short stacking energy: -288.551 Base-Backbone interact. energy: -0.470 local terms energy: -298.430945 where: bonds (distance) C4'-P energy: -58.371 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -91.191 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -880.737122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.737122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.737122 (E_RNA) where: Base-Base interactions energy: -606.738 where: short stacking energy: -257.505 Base-Backbone interact. energy: -0.639 local terms energy: -273.360216 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -80.221 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: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -861.597052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.597052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.597052 (E_RNA) where: Base-Base interactions energy: -593.883 where: short stacking energy: -260.186 Base-Backbone interact. energy: -0.090 local terms energy: -267.624684 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -84.154 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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -802.961474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.961474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.961474 (E_RNA) where: Base-Base interactions energy: -544.137 where: short stacking energy: -239.969 Base-Backbone interact. energy: -1.539 local terms energy: -257.285179 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -71.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -774.669725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.669725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.669725 (E_RNA) where: Base-Base interactions energy: -523.437 where: short stacking energy: -207.956 Base-Backbone interact. energy: 1.211 local terms energy: -252.443490 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -63.413 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: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -658.141928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.141928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.141928 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -202.024 Base-Backbone interact. energy: -0.272 local terms energy: -224.500865 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -418.426627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.426627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.426627 (E_RNA) where: Base-Base interactions energy: -235.604 where: short stacking energy: -120.526 Base-Backbone interact. energy: 0.823 local terms energy: -183.644999 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -25.634 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: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -319.392581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.392581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.392581 (E_RNA) where: Base-Base interactions energy: -172.031 where: short stacking energy: -90.837 Base-Backbone interact. energy: -1.151 local terms energy: -146.210083 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -8.232 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -225.472324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.472324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.472324 (E_RNA) where: Base-Base interactions energy: -71.905 where: short stacking energy: -64.393 Base-Backbone interact. energy: 0.479 local terms energy: -154.046284 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -1.240 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: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -976.234172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.234172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.234172 (E_RNA) where: Base-Base interactions energy: -686.722 where: short stacking energy: -292.464 Base-Backbone interact. energy: 1.455 local terms energy: -290.967085 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -95.631 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: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -963.728663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.728663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.728663 (E_RNA) where: Base-Base interactions energy: -656.492 where: short stacking energy: -283.709 Base-Backbone interact. energy: -0.229 local terms energy: -307.007729 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -93.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -876.881046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.881046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.881046 (E_RNA) where: Base-Base interactions energy: -589.938 where: short stacking energy: -269.776 Base-Backbone interact. energy: -0.169 local terms energy: -286.774622 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -84.884 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: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -874.267888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.267888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.267888 (E_RNA) where: Base-Base interactions energy: -600.847 where: short stacking energy: -255.750 Base-Backbone interact. energy: 0.811 local terms energy: -274.232688 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -83.128 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -796.929200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.929200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.929200 (E_RNA) where: Base-Base interactions energy: -534.542 where: short stacking energy: -216.519 Base-Backbone interact. energy: -0.335 local terms energy: -262.052336 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -74.943 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -690.133176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.133176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.133176 (E_RNA) where: Base-Base interactions energy: -472.837 where: short stacking energy: -202.876 Base-Backbone interact. energy: 4.240 local terms energy: -221.535819 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -62.234 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -653.890725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.890725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.890725 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -200.603 Base-Backbone interact. energy: -1.619 local terms energy: -228.982096 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -52.783 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: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -404.656748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.656748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.656748 (E_RNA) where: Base-Base interactions energy: -221.005 where: short stacking energy: -117.234 Base-Backbone interact. energy: -1.194 local terms energy: -182.457847 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -15.617 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: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -338.797436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.797436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.797436 (E_RNA) where: Base-Base interactions energy: -182.995 where: short stacking energy: -102.212 Base-Backbone interact. energy: 0.556 local terms energy: -156.358619 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -231.025522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.025522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.025522 (E_RNA) where: Base-Base interactions energy: -80.960 where: short stacking energy: -77.043 Base-Backbone interact. energy: 0.457 local terms energy: -150.521778 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -1.737 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: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -977.208654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.208654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.208654 (E_RNA) where: Base-Base interactions energy: -686.203 where: short stacking energy: -298.083 Base-Backbone interact. energy: 0.358 local terms energy: -291.364000 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -96.720 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: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -956.533098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.533098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.533098 (E_RNA) where: Base-Base interactions energy: -651.924 where: short stacking energy: -289.012 Base-Backbone interact. energy: -1.037 local terms energy: -303.572469 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -91.943 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: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -877.731322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.731322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.731322 (E_RNA) where: Base-Base interactions energy: -603.849 where: short stacking energy: -265.951 Base-Backbone interact. energy: 1.109 local terms energy: -274.991264 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -84.599 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: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -870.577646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.577646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.577646 (E_RNA) where: Base-Base interactions energy: -595.186 where: short stacking energy: -260.701 Base-Backbone interact. energy: -0.410 local terms energy: -274.981293 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -86.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -791.386548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.386548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.386548 (E_RNA) where: Base-Base interactions energy: -542.788 where: short stacking energy: -228.722 Base-Backbone interact. energy: -0.705 local terms energy: -247.894364 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -73.527 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -707.543852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.543852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.543852 (E_RNA) where: Base-Base interactions energy: -455.403 where: short stacking energy: -214.764 Base-Backbone interact. energy: -1.406 local terms energy: -250.734820 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -69.536 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: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -715.371232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.371232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.371232 (E_RNA) where: Base-Base interactions energy: -500.889 where: short stacking energy: -199.780 Base-Backbone interact. energy: -0.412 local terms energy: -214.070604 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -57.158 Dist. restrs. and SS energy: 0.000 (S_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: 415 Temperature: 1.250000 Total energy: -349.060064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.060064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.060064 (E_RNA) where: Base-Base interactions energy: -197.006 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.206 local terms energy: -151.847376 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -10.458 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: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -365.909817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.909817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.909817 (E_RNA) where: Base-Base interactions energy: -208.667 where: short stacking energy: -127.069 Base-Backbone interact. energy: 0.016 local terms energy: -157.258504 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -246.745059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.745059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.745059 (E_RNA) where: Base-Base interactions energy: -100.730 where: short stacking energy: -81.042 Base-Backbone interact. energy: 0.771 local terms energy: -146.786198 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -982.676571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.676571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.676571 (E_RNA) where: Base-Base interactions energy: -682.415 where: short stacking energy: -299.974 Base-Backbone interact. energy: -0.461 local terms energy: -299.800703 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -96.404 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: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -960.903566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.903566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.903566 (E_RNA) where: Base-Base interactions energy: -666.950 where: short stacking energy: -280.057 Base-Backbone interact. energy: -0.437 local terms energy: -293.516580 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -94.987 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: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -879.166428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.166428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.166428 (E_RNA) where: Base-Base interactions energy: -588.847 where: short stacking energy: -259.409 Base-Backbone interact. energy: 0.482 local terms energy: -290.801296 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -60.193 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -79.427 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -850.294937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.294937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.294937 (E_RNA) where: Base-Base interactions energy: -583.170 where: short stacking energy: -252.671 Base-Backbone interact. energy: 0.063 local terms energy: -267.187941 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -83.244 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: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -740.482553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.482553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.482553 (E_RNA) where: Base-Base interactions energy: -509.383 where: short stacking energy: -213.040 Base-Backbone interact. energy: 0.707 local terms energy: -231.806292 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -64.251 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: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -729.398515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.398515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.398515 (E_RNA) where: Base-Base interactions energy: -478.980 where: short stacking energy: -234.302 Base-Backbone interact. energy: -0.102 local terms energy: -250.316398 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -72.127 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: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -733.833766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.833766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.833766 (E_RNA) where: Base-Base interactions energy: -500.572 where: short stacking energy: -198.694 Base-Backbone interact. energy: -2.128 local terms energy: -231.133599 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -56.551 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: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -369.575052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.575052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.575052 (E_RNA) where: Base-Base interactions energy: -197.265 where: short stacking energy: -113.109 Base-Backbone interact. energy: -1.027 local terms energy: -171.283172 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -28.971 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: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -415.095413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.095413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.095413 (E_RNA) where: Base-Base interactions energy: -257.362 where: short stacking energy: -113.273 Base-Backbone interact. energy: -0.418 local terms energy: -157.315141 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -17.752 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -217.821963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.821963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.821963 (E_RNA) where: Base-Base interactions energy: -72.994 where: short stacking energy: -50.367 Base-Backbone interact. energy: -0.355 local terms energy: -144.473518 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -0.455 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: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -983.257379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.257379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.257379 (E_RNA) where: Base-Base interactions energy: -693.354 where: short stacking energy: -299.601 Base-Backbone interact. energy: -0.006 local terms energy: -289.897889 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -94.936 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: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -961.719890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.719890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.719890 (E_RNA) where: Base-Base interactions energy: -679.690 where: short stacking energy: -284.826 Base-Backbone interact. energy: -1.064 local terms energy: -280.965512 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -44.942 tors. eta vs tors. theta energy: -92.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -890.451342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.451342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.451342 (E_RNA) where: Base-Base interactions energy: -605.117 where: short stacking energy: -274.849 Base-Backbone interact. energy: -0.255 local terms energy: -285.078641 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -90.985 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -871.893162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.893162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.893162 (E_RNA) where: Base-Base interactions energy: -618.970 where: short stacking energy: -273.645 Base-Backbone interact. energy: -0.669 local terms energy: -252.254227 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -78.575 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -764.288792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.288792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.288792 (E_RNA) where: Base-Base interactions energy: -505.747 where: short stacking energy: -217.262 Base-Backbone interact. energy: -0.241 local terms energy: -258.301055 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -67.648 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -781.846035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.846035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.846035 (E_RNA) where: Base-Base interactions energy: -537.522 where: short stacking energy: -225.998 Base-Backbone interact. energy: -0.257 local terms energy: -244.066785 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -66.625 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -659.324387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.324387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.324387 (E_RNA) where: Base-Base interactions energy: -432.618 where: short stacking energy: -199.316 Base-Backbone interact. energy: -0.187 local terms energy: -226.519803 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -61.134 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -455.397539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.397539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.397539 (E_RNA) where: Base-Base interactions energy: -272.493 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.030 local terms energy: -182.874496 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -32.503 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: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -343.105954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.105954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.105954 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -96.758 Base-Backbone interact. energy: -1.249 local terms energy: -166.735121 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -12.611 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: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -212.560562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.560562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.560562 (E_RNA) where: Base-Base interactions energy: -86.661 where: short stacking energy: -54.126 Base-Backbone interact. energy: 0.349 local terms energy: -126.248428 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: 6.074 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: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -993.827868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.827868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.827868 (E_RNA) where: Base-Base interactions energy: -684.856 where: short stacking energy: -292.155 Base-Backbone interact. energy: -0.239 local terms energy: -308.733201 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -57.742 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -97.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -982.646767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.646767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.646767 (E_RNA) where: Base-Base interactions energy: -690.583 where: short stacking energy: -306.948 Base-Backbone interact. energy: -0.128 local terms energy: -291.936405 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -99.255 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: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -860.836052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.836052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.836052 (E_RNA) where: Base-Base interactions energy: -593.657 where: short stacking energy: -251.214 Base-Backbone interact. energy: -0.021 local terms energy: -267.157739 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -80.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -853.536521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.536521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.536521 (E_RNA) where: Base-Base interactions energy: -579.777 where: short stacking energy: -268.906 Base-Backbone interact. energy: -0.747 local terms energy: -273.012739 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -76.957 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -777.946005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.946005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.946005 (E_RNA) where: Base-Base interactions energy: -529.592 where: short stacking energy: -225.621 Base-Backbone interact. energy: -0.201 local terms energy: -248.152801 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -778.597304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.597304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.597304 (E_RNA) where: Base-Base interactions energy: -539.315 where: short stacking energy: -233.276 Base-Backbone interact. energy: -0.609 local terms energy: -238.672642 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -67.776 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: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -647.028569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.028569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.028569 (E_RNA) where: Base-Base interactions energy: -434.592 where: short stacking energy: -207.994 Base-Backbone interact. energy: -1.137 local terms energy: -211.300499 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -505.098801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.098801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.098801 (E_RNA) where: Base-Base interactions energy: -316.143 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.492 local terms energy: -188.463936 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -34.544 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: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -324.189547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.189547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.189547 (E_RNA) where: Base-Base interactions energy: -161.596 where: short stacking energy: -82.196 Base-Backbone interact. energy: -0.580 local terms energy: -162.013261 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -7.152 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -209.198842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.198842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.198842 (E_RNA) where: Base-Base interactions energy: -84.112 where: short stacking energy: -74.610 Base-Backbone interact. energy: -0.925 local terms energy: -124.162216 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -981.797752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.797752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.797752 (E_RNA) where: Base-Base interactions energy: -680.958 where: short stacking energy: -294.383 Base-Backbone interact. energy: -0.876 local terms energy: -299.963538 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -96.145 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -967.801473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.801473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.801473 (E_RNA) where: Base-Base interactions energy: -668.715 where: short stacking energy: -295.691 Base-Backbone interact. energy: -0.114 local terms energy: -298.971911 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -96.182 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: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -847.781934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.781934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.781934 (E_RNA) where: Base-Base interactions energy: -574.272 where: short stacking energy: -255.317 Base-Backbone interact. energy: -1.082 local terms energy: -272.427801 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -70.939 Dist. restrs. and SS energy: 0.000 (S_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: -869.527863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.527863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.527863 (E_RNA) where: Base-Base interactions energy: -609.626 where: short stacking energy: -261.499 Base-Backbone interact. energy: -1.272 local terms energy: -258.629916 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -85.362 Dist. restrs. and SS energy: 0.000 (S_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: 419 Temperature: 1.100000 Total energy: -792.757259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.757259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.757259 (E_RNA) where: Base-Base interactions energy: -531.495 where: short stacking energy: -225.427 Base-Backbone interact. energy: -0.888 local terms energy: -260.373944 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -767.223703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.223703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.223703 (E_RNA) where: Base-Base interactions energy: -518.211 where: short stacking energy: -229.338 Base-Backbone interact. energy: -0.571 local terms energy: -248.441483 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -67.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -672.216588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.216588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.216588 (E_RNA) where: Base-Base interactions energy: -445.203 where: short stacking energy: -187.408 Base-Backbone interact. energy: -1.586 local terms energy: -225.427805 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -54.588 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: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -507.570057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.570057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.570057 (E_RNA) where: Base-Base interactions energy: -324.266 where: short stacking energy: -155.570 Base-Backbone interact. energy: -1.088 local terms energy: -182.216467 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -40.043 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: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -319.063449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.063449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.063449 (E_RNA) where: Base-Base interactions energy: -151.648 where: short stacking energy: -98.827 Base-Backbone interact. energy: 2.013 local terms energy: -169.428305 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -12.225 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -225.313085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.313085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.313085 (E_RNA) where: Base-Base interactions energy: -80.482 where: short stacking energy: -50.906 Base-Backbone interact. energy: 0.722 local terms energy: -145.553685 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: 4.315 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: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -979.134732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.134732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.134732 (E_RNA) where: Base-Base interactions energy: -688.952 where: short stacking energy: -312.726 Base-Backbone interact. energy: 1.154 local terms energy: -291.336674 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -93.321 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: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -971.198847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.198847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.198847 (E_RNA) where: Base-Base interactions energy: -681.260 where: short stacking energy: -305.557 Base-Backbone interact. energy: -0.676 local terms energy: -289.262982 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -95.432 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -873.574081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.574081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.574081 (E_RNA) where: Base-Base interactions energy: -596.097 where: short stacking energy: -245.920 Base-Backbone interact. energy: -0.190 local terms energy: -277.287206 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -76.098 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: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -847.874040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.874040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.874040 (E_RNA) where: Base-Base interactions energy: -582.338 where: short stacking energy: -257.354 Base-Backbone interact. energy: -1.557 local terms energy: -263.979605 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -78.755 Dist. restrs. and SS energy: 0.000 (S_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: 420 Temperature: 1.100000 Total energy: -801.468028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.468028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.468028 (E_RNA) where: Base-Base interactions energy: -540.671 where: short stacking energy: -238.414 Base-Backbone interact. energy: 0.415 local terms energy: -261.212599 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -75.179 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -792.956388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.956388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.956388 (E_RNA) where: Base-Base interactions energy: -540.651 where: short stacking energy: -210.099 Base-Backbone interact. energy: -1.172 local terms energy: -251.132829 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -696.764293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.764293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.764293 (E_RNA) where: Base-Base interactions energy: -469.838 where: short stacking energy: -189.796 Base-Backbone interact. energy: 0.295 local terms energy: -227.221705 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -46.444 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: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -528.814047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.814047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.814047 (E_RNA) where: Base-Base interactions energy: -333.900 where: short stacking energy: -152.765 Base-Backbone interact. energy: 0.543 local terms energy: -195.456877 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_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: 420 Temperature: 1.300000 Total energy: -324.526042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.526042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.526042 (E_RNA) where: Base-Base interactions energy: -152.758 where: short stacking energy: -93.692 Base-Backbone interact. energy: -0.144 local terms energy: -171.624365 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -7.469 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -217.808582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.808582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.808582 (E_RNA) where: Base-Base interactions energy: -87.949 where: short stacking energy: -64.661 Base-Backbone interact. energy: 1.613 local terms energy: -131.472610 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: 8.078 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: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -984.618861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.618861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.618861 (E_RNA) where: Base-Base interactions energy: -688.386 where: short stacking energy: -289.305 Base-Backbone interact. energy: -0.113 local terms energy: -296.119496 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -60.626 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -94.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -975.253289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.253289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.253289 (E_RNA) where: Base-Base interactions energy: -669.622 where: short stacking energy: -295.994 Base-Backbone interact. energy: -0.066 local terms energy: -305.565265 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -93.885 Dist. restrs. and SS energy: 0.000 (S_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: -901.270983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.270983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.270983 (E_RNA) where: Base-Base interactions energy: -634.942 where: short stacking energy: -277.189 Base-Backbone interact. energy: -0.507 local terms energy: -265.821828 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -82.603 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: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -861.847550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.847550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.847550 (E_RNA) where: Base-Base interactions energy: -591.242 where: short stacking energy: -254.492 Base-Backbone interact. energy: -0.262 local terms energy: -270.342860 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -78.796 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: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -778.123586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.123586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.123586 (E_RNA) where: Base-Base interactions energy: -514.587 where: short stacking energy: -232.947 Base-Backbone interact. energy: -0.423 local terms energy: -263.113203 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -74.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -754.800655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.800655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.800655 (E_RNA) where: Base-Base interactions energy: -516.418 where: short stacking energy: -218.392 Base-Backbone interact. energy: -0.621 local terms energy: -237.760955 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -56.425 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -686.667292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.667292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.667292 (E_RNA) where: Base-Base interactions energy: -446.931 where: short stacking energy: -192.405 Base-Backbone interact. energy: -0.915 local terms energy: -238.820911 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -52.046 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -515.511910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.511910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.511910 (E_RNA) where: Base-Base interactions energy: -324.109 where: short stacking energy: -147.281 Base-Backbone interact. energy: 2.497 local terms energy: -193.900647 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_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: 421 Temperature: 1.300000 Total energy: -312.327863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.327863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.327863 (E_RNA) where: Base-Base interactions energy: -145.140 where: short stacking energy: -95.430 Base-Backbone interact. energy: -0.400 local terms energy: -166.788392 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -5.577 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -224.776078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.776078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.776078 (E_RNA) where: Base-Base interactions energy: -92.078 where: short stacking energy: -68.914 Base-Backbone interact. energy: 0.349 local terms energy: -133.047279 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -976.326182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.326182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.326182 (E_RNA) where: Base-Base interactions energy: -684.253 where: short stacking energy: -287.453 Base-Backbone interact. energy: -0.046 local terms energy: -292.026808 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -92.605 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: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -974.045185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.045185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.045185 (E_RNA) where: Base-Base interactions energy: -672.584 where: short stacking energy: -289.400 Base-Backbone interact. energy: -0.103 local terms energy: -301.358584 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -97.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -876.958815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.958815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.958815 (E_RNA) where: Base-Base interactions energy: -600.539 where: short stacking energy: -258.873 Base-Backbone interact. energy: -1.593 local terms energy: -274.827057 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -84.684 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: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -855.177022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.177022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.177022 (E_RNA) where: Base-Base interactions energy: -568.319 where: short stacking energy: -245.348 Base-Backbone interact. energy: -0.683 local terms energy: -286.175035 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -83.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -782.044733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.044733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.044733 (E_RNA) where: Base-Base interactions energy: -527.642 where: short stacking energy: -229.513 Base-Backbone interact. energy: 0.303 local terms energy: -254.706233 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -72.600 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -757.015970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.015970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.015970 (E_RNA) where: Base-Base interactions energy: -519.766 where: short stacking energy: -230.527 Base-Backbone interact. energy: -1.039 local terms energy: -236.211051 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -64.509 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: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -676.799006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.799006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.799006 (E_RNA) where: Base-Base interactions energy: -440.209 where: short stacking energy: -195.728 Base-Backbone interact. energy: 0.885 local terms energy: -237.475206 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -56.734 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: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -495.844736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.844736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.844736 (E_RNA) where: Base-Base interactions energy: -308.528 where: short stacking energy: -135.814 Base-Backbone interact. energy: 5.597 local terms energy: -192.913589 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_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: -327.639830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.639830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.639830 (E_RNA) where: Base-Base interactions energy: -158.706 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.312 local terms energy: -168.621436 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -247.846353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.846353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.846353 (E_RNA) where: Base-Base interactions energy: -85.477 where: short stacking energy: -49.659 Base-Backbone interact. energy: -3.098 local terms energy: -159.271755 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: 11.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -985.339392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.339392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.339392 (E_RNA) where: Base-Base interactions energy: -680.842 where: short stacking energy: -283.167 Base-Backbone interact. energy: -0.034 local terms energy: -304.464188 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -94.421 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: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -959.572606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.572606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.572606 (E_RNA) where: Base-Base interactions energy: -665.293 where: short stacking energy: -293.286 Base-Backbone interact. energy: -0.008 local terms energy: -294.272085 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -92.309 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -871.391580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.391580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.391580 (E_RNA) where: Base-Base interactions energy: -583.083 where: short stacking energy: -266.335 Base-Backbone interact. energy: -0.456 local terms energy: -287.852477 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -88.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -851.498696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.498696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.498696 (E_RNA) where: Base-Base interactions energy: -574.637 where: short stacking energy: -253.523 Base-Backbone interact. energy: -0.316 local terms energy: -276.545744 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -77.347 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -754.349021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.349021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.349021 (E_RNA) where: Base-Base interactions energy: -523.806 where: short stacking energy: -204.355 Base-Backbone interact. energy: -0.457 local terms energy: -230.086417 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -65.474 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: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -766.659426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.659426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.659426 (E_RNA) where: Base-Base interactions energy: -515.631 where: short stacking energy: -212.331 Base-Backbone interact. energy: -1.109 local terms energy: -249.918677 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -65.427 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: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -650.692666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.692666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.692666 (E_RNA) where: Base-Base interactions energy: -449.436 where: short stacking energy: -189.236 Base-Backbone interact. energy: 0.454 local terms energy: -201.711185 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -522.598184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.598184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598184 (E_RNA) where: Base-Base interactions energy: -339.336 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.733 local terms energy: -182.529676 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -38.596 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -322.546845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.546845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.546845 (E_RNA) where: Base-Base interactions energy: -160.224 where: short stacking energy: -94.598 Base-Backbone interact. energy: 0.219 local terms energy: -162.542340 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -9.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -232.750949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.750949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.750949 (E_RNA) where: Base-Base interactions energy: -103.520 where: short stacking energy: -57.931 Base-Backbone interact. energy: 1.781 local terms energy: -131.012499 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: 9.519 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: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -987.670797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.670797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.670797 (E_RNA) where: Base-Base interactions energy: -684.439 where: short stacking energy: -305.762 Base-Backbone interact. energy: 0.152 local terms energy: -303.383247 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -61.860 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -95.689 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: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -999.971090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.971090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.971090 (E_RNA) where: Base-Base interactions energy: -689.990 where: short stacking energy: -305.527 Base-Backbone interact. energy: -0.209 local terms energy: -309.771786 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -95.617 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -889.059839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.059839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.059839 (E_RNA) where: Base-Base interactions energy: -623.323 where: short stacking energy: -269.550 Base-Backbone interact. energy: -0.833 local terms energy: -264.904036 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -85.923 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: 424 Temperature: 1.050000 Total energy: -851.630939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.630939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.630939 (E_RNA) where: Base-Base interactions energy: -591.767 where: short stacking energy: -246.730 Base-Backbone interact. energy: -0.744 local terms energy: -259.119588 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -83.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -752.388378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.388378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.388378 (E_RNA) where: Base-Base interactions energy: -499.168 where: short stacking energy: -207.398 Base-Backbone interact. energy: -1.438 local terms energy: -251.781953 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -759.339181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.339181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.339181 (E_RNA) where: Base-Base interactions energy: -504.435 where: short stacking energy: -231.380 Base-Backbone interact. energy: 1.733 local terms energy: -256.636753 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -75.019 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: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -663.149827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.149827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.149827 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -188.678 Base-Backbone interact. energy: -0.275 local terms energy: -228.566311 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -55.747 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: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -487.034474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.034474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.034474 (E_RNA) where: Base-Base interactions energy: -298.496 where: short stacking energy: -132.194 Base-Backbone interact. energy: -0.274 local terms energy: -188.263600 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.000 (S_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: 424 Temperature: 1.300000 Total energy: -317.267699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.267699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.267699 (E_RNA) where: Base-Base interactions energy: -155.424 where: short stacking energy: -73.500 Base-Backbone interact. energy: -0.815 local terms energy: -161.027747 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -234.752809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.752809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.752809 (E_RNA) where: Base-Base interactions energy: -89.520 where: short stacking energy: -45.355 Base-Backbone interact. energy: 0.750 local terms energy: -145.983402 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: 6.664 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: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -977.272100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.272100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.272100 (E_RNA) where: Base-Base interactions energy: -674.394 where: short stacking energy: -288.779 Base-Backbone interact. energy: -0.036 local terms energy: -302.842102 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -93.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -973.271865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.271865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.271865 (E_RNA) where: Base-Base interactions energy: -673.002 where: short stacking energy: -292.177 Base-Backbone interact. energy: -0.004 local terms energy: -300.266141 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -48.558 tors. eta vs tors. theta energy: -96.394 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: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -881.320909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.320909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.320909 (E_RNA) where: Base-Base interactions energy: -603.329 where: short stacking energy: -257.734 Base-Backbone interact. energy: -1.692 local terms energy: -276.299167 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -78.039 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: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -839.601517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.601517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.601517 (E_RNA) where: Base-Base interactions energy: -576.112 where: short stacking energy: -248.986 Base-Backbone interact. energy: -0.790 local terms energy: -262.699726 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -75.364 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -767.341370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.341370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.341370 (E_RNA) where: Base-Base interactions energy: -531.667 where: short stacking energy: -220.729 Base-Backbone interact. energy: -0.124 local terms energy: -235.550940 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -67.458 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -688.626086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.626086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.626086 (E_RNA) where: Base-Base interactions energy: -452.014 where: short stacking energy: -205.780 Base-Backbone interact. energy: -0.472 local terms energy: -236.139611 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -51.984 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: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -709.975712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.975712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.975712 (E_RNA) where: Base-Base interactions energy: -468.738 where: short stacking energy: -195.230 Base-Backbone interact. energy: -1.780 local terms energy: -239.457704 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -64.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -475.736845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.736845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.736845 (E_RNA) where: Base-Base interactions energy: -284.594 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.710 local terms energy: -190.432116 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -37.850 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: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -329.304087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.304087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.304087 (E_RNA) where: Base-Base interactions energy: -173.730 where: short stacking energy: -103.323 Base-Backbone interact. energy: 1.918 local terms energy: -157.492670 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -237.340048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.340048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.340048 (E_RNA) where: Base-Base interactions energy: -92.947 where: short stacking energy: -73.374 Base-Backbone interact. energy: 1.492 local terms energy: -145.885698 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -986.694653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.694653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.694653 (E_RNA) where: Base-Base interactions energy: -685.541 where: short stacking energy: -290.127 Base-Backbone interact. energy: -0.100 local terms energy: -301.053332 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -65.847 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -92.116 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: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -963.463762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.463762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.463762 (E_RNA) where: Base-Base interactions energy: -661.487 where: short stacking energy: -278.308 Base-Backbone interact. energy: -1.018 local terms energy: -300.958732 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -44.182 tors. eta vs tors. theta energy: -89.093 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: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -891.012474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.012474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.012474 (E_RNA) where: Base-Base interactions energy: -618.672 where: short stacking energy: -259.747 Base-Backbone interact. energy: -2.057 local terms energy: -270.283024 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -81.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -828.227538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.227538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.227538 (E_RNA) where: Base-Base interactions energy: -558.528 where: short stacking energy: -246.396 Base-Backbone interact. energy: -0.259 local terms energy: -269.440764 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -73.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -814.156036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.156036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.156036 (E_RNA) where: Base-Base interactions energy: -557.147 where: short stacking energy: -231.408 Base-Backbone interact. energy: -1.212 local terms energy: -255.797545 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -58.791 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -65.936 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: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -669.813349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.813349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.813349 (E_RNA) where: Base-Base interactions energy: -431.785 where: short stacking energy: -206.628 Base-Backbone interact. energy: 0.981 local terms energy: -239.009213 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -60.294 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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -739.226572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.226572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.226572 (E_RNA) where: Base-Base interactions energy: -502.797 where: short stacking energy: -213.035 Base-Backbone interact. energy: -0.988 local terms energy: -235.441782 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -71.210 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -505.532325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.532325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.532325 (E_RNA) where: Base-Base interactions energy: -294.467 where: short stacking energy: -141.793 Base-Backbone interact. energy: -0.338 local terms energy: -210.727710 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -347.772068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.772068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.772068 (E_RNA) where: Base-Base interactions energy: -188.304 where: short stacking energy: -110.963 Base-Backbone interact. energy: -0.064 local terms energy: -159.404820 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -242.540962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.540962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.540962 (E_RNA) where: Base-Base interactions energy: -98.016 where: short stacking energy: -67.277 Base-Backbone interact. energy: -1.418 local terms energy: -143.107263 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -1.037 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -999.651445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.651445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.651445 (E_RNA) where: Base-Base interactions energy: -695.439 where: short stacking energy: -290.833 Base-Backbone interact. energy: -0.521 local terms energy: -303.691066 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -93.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -970.658617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.658617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.658617 (E_RNA) where: Base-Base interactions energy: -683.461 where: short stacking energy: -300.898 Base-Backbone interact. energy: -0.216 local terms energy: -286.981049 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -97.941 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -888.471032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.471032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.471032 (E_RNA) where: Base-Base interactions energy: -611.198 where: short stacking energy: -245.615 Base-Backbone interact. energy: -0.410 local terms energy: -276.862810 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -81.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -845.901191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.901191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.901191 (E_RNA) where: Base-Base interactions energy: -567.759 where: short stacking energy: -249.862 Base-Backbone interact. energy: -1.217 local terms energy: -276.925230 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -82.299 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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -815.551919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.551919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.551919 (E_RNA) where: Base-Base interactions energy: -552.596 where: short stacking energy: -228.823 Base-Backbone interact. energy: -0.685 local terms energy: -262.271115 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -68.793 Dist. restrs. and SS energy: 0.000 (S_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: 427 Temperature: 1.150000 Total energy: -775.198830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.198830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.198830 (E_RNA) where: Base-Base interactions energy: -517.616 where: short stacking energy: -212.905 Base-Backbone interact. energy: -0.491 local terms energy: -257.091244 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -692.190142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.190142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.190142 (E_RNA) where: Base-Base interactions energy: -443.710 where: short stacking energy: -205.145 Base-Backbone interact. energy: -0.203 local terms energy: -248.276614 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -62.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -478.754172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.754172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.754172 (E_RNA) where: Base-Base interactions energy: -284.109 where: short stacking energy: -148.942 Base-Backbone interact. energy: 6.167 local terms energy: -200.812276 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -41.096 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: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -340.063218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.063218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.063218 (E_RNA) where: Base-Base interactions energy: -173.788 where: short stacking energy: -103.311 Base-Backbone interact. energy: -1.447 local terms energy: -164.827770 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -8.662 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -209.137105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.137105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.137105 (E_RNA) where: Base-Base interactions energy: -78.799 where: short stacking energy: -65.491 Base-Backbone interact. energy: 0.459 local terms energy: -130.796528 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: 11.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -983.323426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.323426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.323426 (E_RNA) where: Base-Base interactions energy: -685.606 where: short stacking energy: -298.708 Base-Backbone interact. energy: -0.383 local terms energy: -297.334491 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -45.216 tors. eta vs tors. theta energy: -91.489 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: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -973.292858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.292858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.292858 (E_RNA) where: Base-Base interactions energy: -665.466 where: short stacking energy: -288.364 Base-Backbone interact. energy: -0.268 local terms energy: -307.559615 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -95.408 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: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -887.486715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.486715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.486715 (E_RNA) where: Base-Base interactions energy: -624.942 where: short stacking energy: -272.828 Base-Backbone interact. energy: -0.499 local terms energy: -262.046427 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -82.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -887.886643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.886643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.886643 (E_RNA) where: Base-Base interactions energy: -608.149 where: short stacking energy: -243.947 Base-Backbone interact. energy: 0.342 local terms energy: -280.079578 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -78.932 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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -811.487632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.487632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.487632 (E_RNA) where: Base-Base interactions energy: -546.868 where: short stacking energy: -224.464 Base-Backbone interact. energy: -0.365 local terms energy: -264.254426 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -79.156 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: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -763.391105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.391105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.391105 (E_RNA) where: Base-Base interactions energy: -511.929 where: short stacking energy: -224.503 Base-Backbone interact. energy: 2.528 local terms energy: -253.990768 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -72.255 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: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -659.334769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.334769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.334769 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -202.424 Base-Backbone interact. energy: 2.000 local terms energy: -228.149193 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -51.029 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -432.719955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.719955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.719955 (E_RNA) where: Base-Base interactions energy: -260.172 where: short stacking energy: -129.742 Base-Backbone interact. energy: 0.038 local terms energy: -172.586383 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_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: 428 Temperature: 1.300000 Total energy: -361.740980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.740980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.740980 (E_RNA) where: Base-Base interactions energy: -205.076 where: short stacking energy: -98.652 Base-Backbone interact. energy: 0.433 local terms energy: -157.097185 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -12.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -227.357713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.357713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.357713 (E_RNA) where: Base-Base interactions energy: -82.069 where: short stacking energy: -59.531 Base-Backbone interact. energy: -1.831 local terms energy: -143.457601 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: 7.062 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -992.616281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.616281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.616281 (E_RNA) where: Base-Base interactions energy: -682.643 where: short stacking energy: -289.360 Base-Backbone interact. energy: -0.467 local terms energy: -309.506624 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -47.806 tors. eta vs tors. theta energy: -94.889 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: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -961.990433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.990433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.990433 (E_RNA) where: Base-Base interactions energy: -668.571 where: short stacking energy: -293.617 Base-Backbone interact. energy: -0.194 local terms energy: -293.225271 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -90.193 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -882.378989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.378989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.378989 (E_RNA) where: Base-Base interactions energy: -604.006 where: short stacking energy: -267.449 Base-Backbone interact. energy: 0.108 local terms energy: -278.480665 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -84.999 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: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -852.184899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.184899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.184899 (E_RNA) where: Base-Base interactions energy: -575.431 where: short stacking energy: -239.483 Base-Backbone interact. energy: -0.164 local terms energy: -276.590216 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -79.640 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -816.578918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.578918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.578918 (E_RNA) where: Base-Base interactions energy: -543.711 where: short stacking energy: -227.753 Base-Backbone interact. energy: -0.335 local terms energy: -272.532803 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -75.096 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: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -763.972173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.972173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.972173 (E_RNA) where: Base-Base interactions energy: -508.367 where: short stacking energy: -226.271 Base-Backbone interact. energy: -0.855 local terms energy: -254.749497 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -74.225 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: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -650.918690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.918690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.918690 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -196.019 Base-Backbone interact. energy: -1.517 local terms energy: -227.719427 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -68.001 Dist. restrs. and SS energy: 0.000 (S_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: 429 Temperature: 1.250000 Total energy: -368.831395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.831395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.831395 (E_RNA) where: Base-Base interactions energy: -201.424 where: short stacking energy: -116.467 Base-Backbone interact. energy: -1.511 local terms energy: -165.896131 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -18.574 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: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -375.233643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.233643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.233643 (E_RNA) where: Base-Base interactions energy: -204.788 where: short stacking energy: -108.931 Base-Backbone interact. energy: 0.246 local terms energy: -170.691067 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -8.090 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -215.199066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.199066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.199066 (E_RNA) where: Base-Base interactions energy: -66.305 where: short stacking energy: -57.297 Base-Backbone interact. energy: 0.081 local terms energy: -148.975509 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: 2.289 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: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -985.666032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.666032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.666032 (E_RNA) where: Base-Base interactions energy: -687.480 where: short stacking energy: -296.643 Base-Backbone interact. energy: -0.009 local terms energy: -298.176888 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -94.122 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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -972.941278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.941278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.941278 (E_RNA) where: Base-Base interactions energy: -678.541 where: short stacking energy: -291.503 Base-Backbone interact. energy: -0.251 local terms energy: -294.149710 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -91.474 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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -897.124264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.124264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.124264 (E_RNA) where: Base-Base interactions energy: -622.423 where: short stacking energy: -274.055 Base-Backbone interact. energy: -0.958 local terms energy: -273.743375 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -83.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -859.073973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.073973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.073973 (E_RNA) where: Base-Base interactions energy: -586.322 where: short stacking energy: -259.173 Base-Backbone interact. energy: -1.173 local terms energy: -271.578815 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -82.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -822.152508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.152508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.152508 (E_RNA) where: Base-Base interactions energy: -568.230 where: short stacking energy: -239.280 Base-Backbone interact. energy: -0.294 local terms energy: -253.628864 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -77.515 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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -783.925953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.925953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.925953 (E_RNA) where: Base-Base interactions energy: -524.828 where: short stacking energy: -234.764 Base-Backbone interact. energy: 1.038 local terms energy: -260.136556 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -68.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -652.846378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.846378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.846378 (E_RNA) where: Base-Base interactions energy: -446.374 where: short stacking energy: -187.426 Base-Backbone interact. energy: -0.780 local terms energy: -205.693217 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -43.608 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: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -424.014895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.014895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.014895 (E_RNA) where: Base-Base interactions energy: -240.560 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.886 local terms energy: -182.568872 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -405.809305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.809305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.809305 (E_RNA) where: Base-Base interactions energy: -245.292 where: short stacking energy: -107.006 Base-Backbone interact. energy: 0.194 local terms energy: -160.711294 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -15.193 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -215.624600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.624600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.624600 (E_RNA) where: Base-Base interactions energy: -65.617 where: short stacking energy: -46.232 Base-Backbone interact. energy: 0.685 local terms energy: -150.692185 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: 11.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -989.104124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.104124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.104124 (E_RNA) where: Base-Base interactions energy: -691.934 where: short stacking energy: -297.784 Base-Backbone interact. energy: 1.076 local terms energy: -298.246440 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -92.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -981.513660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.513660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.513660 (E_RNA) where: Base-Base interactions energy: -683.338 where: short stacking energy: -298.351 Base-Backbone interact. energy: -0.085 local terms energy: -298.091271 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -96.045 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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -885.141427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.141427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.141427 (E_RNA) where: Base-Base interactions energy: -615.940 where: short stacking energy: -261.276 Base-Backbone interact. energy: 1.048 local terms energy: -270.248861 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -79.769 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -827.533305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.533305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.533305 (E_RNA) where: Base-Base interactions energy: -564.766 where: short stacking energy: -253.009 Base-Backbone interact. energy: -0.444 local terms energy: -262.323056 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -79.705 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: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -819.024613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.024613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.024613 (E_RNA) where: Base-Base interactions energy: -568.508 where: short stacking energy: -243.234 Base-Backbone interact. energy: 0.270 local terms energy: -250.786471 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -77.621 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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -760.890871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.890871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.890871 (E_RNA) where: Base-Base interactions energy: -529.709 where: short stacking energy: -222.412 Base-Backbone interact. energy: -1.298 local terms energy: -229.883880 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -67.490 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -667.598266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.598266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.598266 (E_RNA) where: Base-Base interactions energy: -423.370 where: short stacking energy: -220.017 Base-Backbone interact. energy: -0.707 local terms energy: -243.520901 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -59.804 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: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -424.771014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.771014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.771014 (E_RNA) where: Base-Base interactions energy: -239.922 where: short stacking energy: -124.343 Base-Backbone interact. energy: -1.083 local terms energy: -183.765672 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -31.253 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: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -405.962688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.962688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.962688 (E_RNA) where: Base-Base interactions energy: -234.612 where: short stacking energy: -114.486 Base-Backbone interact. energy: -0.410 local terms energy: -170.940510 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -16.256 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: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -236.624816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.624816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.624816 (E_RNA) where: Base-Base interactions energy: -97.247 where: short stacking energy: -75.269 Base-Backbone interact. energy: -0.683 local terms energy: -138.694653 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: 7.157 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: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -984.404691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.404691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.404691 (E_RNA) where: Base-Base interactions energy: -684.299 where: short stacking energy: -287.461 Base-Backbone interact. energy: -0.094 local terms energy: -300.012080 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -64.767 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -91.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -977.757346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.757346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.757346 (E_RNA) where: Base-Base interactions energy: -693.266 where: short stacking energy: -310.799 Base-Backbone interact. energy: -0.584 local terms energy: -283.908170 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -89.777 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: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -886.206418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.206418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.206418 (E_RNA) where: Base-Base interactions energy: -612.157 where: short stacking energy: -262.566 Base-Backbone interact. energy: -0.208 local terms energy: -273.840861 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -86.161 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -824.771109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.771109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.771109 (E_RNA) where: Base-Base interactions energy: -580.501 where: short stacking energy: -234.672 Base-Backbone interact. energy: -1.094 local terms energy: -243.176303 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -67.836 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: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -841.425634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.425634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.425634 (E_RNA) where: Base-Base interactions energy: -569.002 where: short stacking energy: -260.988 Base-Backbone interact. energy: -0.320 local terms energy: -272.103756 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -81.059 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: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -777.773304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.773304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.773304 (E_RNA) where: Base-Base interactions energy: -529.624 where: short stacking energy: -206.117 Base-Backbone interact. energy: -1.451 local terms energy: -246.699039 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -64.178 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: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -664.338006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.338006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.338006 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -188.695 Base-Backbone interact. energy: -0.620 local terms energy: -240.758080 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -417.024146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.024146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.024146 (E_RNA) where: Base-Base interactions energy: -237.684 where: short stacking energy: -133.492 Base-Backbone interact. energy: -1.468 local terms energy: -177.872471 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -32.443 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -415.431627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.431627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.431627 (E_RNA) where: Base-Base interactions energy: -242.779 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.683 local terms energy: -171.969881 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -29.202 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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -204.877064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.877064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.877064 (E_RNA) where: Base-Base interactions energy: -69.176 where: short stacking energy: -45.956 Base-Backbone interact. energy: -1.462 local terms energy: -134.239683 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: 14.427 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: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -984.227956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.227956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.227956 (E_RNA) where: Base-Base interactions energy: -696.832 where: short stacking energy: -295.640 Base-Backbone interact. energy: -0.008 local terms energy: -287.387911 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -92.401 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: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -977.796111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.796111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.796111 (E_RNA) where: Base-Base interactions energy: -690.467 where: short stacking energy: -299.658 Base-Backbone interact. energy: -0.014 local terms energy: -287.315065 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -94.444 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: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -901.241689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.241689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.241689 (E_RNA) where: Base-Base interactions energy: -604.371 where: short stacking energy: -268.044 Base-Backbone interact. energy: -0.910 local terms energy: -295.960307 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -92.035 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: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -842.502296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.502296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.502296 (E_RNA) where: Base-Base interactions energy: -574.530 where: short stacking energy: -244.729 Base-Backbone interact. energy: 0.193 local terms energy: -268.165296 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -82.925 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -826.367741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.367741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.367741 (E_RNA) where: Base-Base interactions energy: -566.537 where: short stacking energy: -236.047 Base-Backbone interact. energy: -0.508 local terms energy: -259.322437 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -66.045 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: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -733.674142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.674142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.674142 (E_RNA) where: Base-Base interactions energy: -505.182 where: short stacking energy: -226.278 Base-Backbone interact. energy: -0.798 local terms energy: -227.694529 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -65.407 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: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -668.715756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.715756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.715756 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -205.673 Base-Backbone interact. energy: -1.152 local terms energy: -233.019449 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 0.000 (S_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: 433 Temperature: 1.250000 Total energy: -510.063516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.063516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.063516 (E_RNA) where: Base-Base interactions energy: -312.336 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.329 local terms energy: -197.398297 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -360.467624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.467624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.467624 (E_RNA) where: Base-Base interactions energy: -195.527 where: short stacking energy: -117.971 Base-Backbone interact. energy: -1.260 local terms energy: -163.680968 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -24.969 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -242.181460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.181460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.181460 (E_RNA) where: Base-Base interactions energy: -86.997 where: short stacking energy: -70.786 Base-Backbone interact. energy: -1.232 local terms energy: -153.952349 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: 3.964 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: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -989.332904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.332904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.332904 (E_RNA) where: Base-Base interactions energy: -679.889 where: short stacking energy: -307.682 Base-Backbone interact. energy: -0.580 local terms energy: -308.864082 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -58.949 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -96.813 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: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -965.231378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.231378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.231378 (E_RNA) where: Base-Base interactions energy: -673.173 where: short stacking energy: -293.603 Base-Backbone interact. energy: -0.265 local terms energy: -291.794143 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -92.065 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -881.925868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.925868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.925868 (E_RNA) where: Base-Base interactions energy: -593.474 where: short stacking energy: -245.771 Base-Backbone interact. energy: -0.569 local terms energy: -287.882937 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -78.863 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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -854.350411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.350411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.350411 (E_RNA) where: Base-Base interactions energy: -588.889 where: short stacking energy: -276.978 Base-Backbone interact. energy: -0.334 local terms energy: -265.127372 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -80.581 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: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -806.593063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.593063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.593063 (E_RNA) where: Base-Base interactions energy: -551.579 where: short stacking energy: -220.452 Base-Backbone interact. energy: -1.492 local terms energy: -253.521320 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -72.804 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: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -706.744067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.744067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.744067 (E_RNA) where: Base-Base interactions energy: -482.474 where: short stacking energy: -212.838 Base-Backbone interact. energy: 2.825 local terms energy: -227.095405 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -52.394 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: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -678.697769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.697769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.697769 (E_RNA) where: Base-Base interactions energy: -440.350 where: short stacking energy: -207.046 Base-Backbone interact. energy: 0.614 local terms energy: -238.962572 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -71.283 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: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -535.059421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.059421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.059421 (E_RNA) where: Base-Base interactions energy: -327.548 where: short stacking energy: -175.801 Base-Backbone interact. energy: 0.200 local terms energy: -207.711342 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -48.056 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: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -371.146203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.146203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.146203 (E_RNA) where: Base-Base interactions energy: -214.479 where: short stacking energy: -109.547 Base-Backbone interact. energy: 1.621 local terms energy: -158.287695 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -12.379 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: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -227.540323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.540323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.540323 (E_RNA) where: Base-Base interactions energy: -84.195 where: short stacking energy: -71.509 Base-Backbone interact. energy: 0.473 local terms energy: -143.818372 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -980.509349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.509349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.509349 (E_RNA) where: Base-Base interactions energy: -681.870 where: short stacking energy: -294.964 Base-Backbone interact. energy: -0.102 local terms energy: -298.537123 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -64.566 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -97.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -966.469311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.469311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.469311 (E_RNA) where: Base-Base interactions energy: -663.005 where: short stacking energy: -286.094 Base-Backbone interact. energy: -0.852 local terms energy: -302.612413 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -95.567 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: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -870.917114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.917114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.917114 (E_RNA) where: Base-Base interactions energy: -605.228 where: short stacking energy: -245.782 Base-Backbone interact. energy: -1.092 local terms energy: -264.596858 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -60.479 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -78.506 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: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -843.429101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.429101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.429101 (E_RNA) where: Base-Base interactions energy: -578.777 where: short stacking energy: -263.184 Base-Backbone interact. energy: 0.475 local terms energy: -265.127588 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -79.754 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: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -781.155884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.155884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.155884 (E_RNA) where: Base-Base interactions energy: -544.944 where: short stacking energy: -221.610 Base-Backbone interact. energy: -0.060 local terms energy: -236.151841 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -67.030 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: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -729.181466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.181466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.181466 (E_RNA) where: Base-Base interactions energy: -484.181 where: short stacking energy: -215.185 Base-Backbone interact. energy: -0.452 local terms energy: -244.549035 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -61.730 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -59.681 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: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -663.112058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.112058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.112058 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -189.649 Base-Backbone interact. energy: -0.126 local terms energy: -237.937248 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -63.946 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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -534.666273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.666273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.666273 (E_RNA) where: Base-Base interactions energy: -317.335 where: short stacking energy: -160.827 Base-Backbone interact. energy: 2.691 local terms energy: -220.022869 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -44.960 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: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -384.465229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.465229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.465229 (E_RNA) where: Base-Base interactions energy: -215.463 where: short stacking energy: -97.567 Base-Backbone interact. energy: 0.007 local terms energy: -169.008908 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -221.159599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.159599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.159599 (E_RNA) where: Base-Base interactions energy: -83.715 where: short stacking energy: -74.456 Base-Backbone interact. energy: -0.549 local terms energy: -136.896097 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: 4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -989.002571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.002571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.002571 (E_RNA) where: Base-Base interactions energy: -690.654 where: short stacking energy: -305.633 Base-Backbone interact. energy: 0.539 local terms energy: -298.887449 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -64.221 flat angles P-C4'-P energy: -43.727 tors. eta vs tors. theta energy: -91.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -969.007175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.007175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.007175 (E_RNA) where: Base-Base interactions energy: -677.462 where: short stacking energy: -289.530 Base-Backbone interact. energy: -0.834 local terms energy: -290.711611 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -89.697 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: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -871.437213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.437213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.437213 (E_RNA) where: Base-Base interactions energy: -594.924 where: short stacking energy: -249.362 Base-Backbone interact. energy: -0.930 local terms energy: -275.583822 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -80.496 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: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -853.016575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.016575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.016575 (E_RNA) where: Base-Base interactions energy: -584.265 where: short stacking energy: -264.951 Base-Backbone interact. energy: -0.591 local terms energy: -268.160758 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -83.282 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: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -776.746534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.746534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.746534 (E_RNA) where: Base-Base interactions energy: -532.064 where: short stacking energy: -217.534 Base-Backbone interact. energy: -0.957 local terms energy: -243.725477 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -58.854 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: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -680.491301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.491301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.491301 (E_RNA) where: Base-Base interactions energy: -456.252 where: short stacking energy: -197.263 Base-Backbone interact. energy: -1.572 local terms energy: -222.666622 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -61.028 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -682.153725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.153725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.153725 (E_RNA) where: Base-Base interactions energy: -458.603 where: short stacking energy: -209.692 Base-Backbone interact. energy: -0.391 local terms energy: -223.160357 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -62.080 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: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -520.408008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.408008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.408008 (E_RNA) where: Base-Base interactions energy: -309.098 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.146 local terms energy: -211.164333 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -33.488 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -348.443875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.443875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.443875 (E_RNA) where: Base-Base interactions energy: -190.348 where: short stacking energy: -109.685 Base-Backbone interact. energy: 2.318 local terms energy: -160.413662 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -16.309 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -231.661547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.661547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.661547 (E_RNA) where: Base-Base interactions energy: -87.927 where: short stacking energy: -76.735 Base-Backbone interact. energy: 0.998 local terms energy: -144.732881 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: 4.254 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: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -982.242851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.242851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.242851 (E_RNA) where: Base-Base interactions energy: -673.466 where: short stacking energy: -296.462 Base-Backbone interact. energy: -0.222 local terms energy: -308.554595 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -63.379 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -93.324 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: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -964.305046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.305046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.305046 (E_RNA) where: Base-Base interactions energy: -671.352 where: short stacking energy: -289.019 Base-Backbone interact. energy: -0.012 local terms energy: -292.941636 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -92.826 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: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -876.656185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.656185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.656185 (E_RNA) where: Base-Base interactions energy: -597.236 where: short stacking energy: -264.969 Base-Backbone interact. energy: 0.159 local terms energy: -279.579317 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -85.160 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: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -854.879082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.879082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.879082 (E_RNA) where: Base-Base interactions energy: -589.239 where: short stacking energy: -249.285 Base-Backbone interact. energy: -0.434 local terms energy: -265.206417 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -46.241 tors. eta vs tors. theta energy: -76.028 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: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -770.633925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.633925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.633925 (E_RNA) where: Base-Base interactions energy: -533.540 where: short stacking energy: -222.258 Base-Backbone interact. energy: -0.584 local terms energy: -236.509334 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -67.050 Dist. restrs. and SS energy: 0.000 (S_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: 437 Temperature: 1.150000 Total energy: -729.804270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.804270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.804270 (E_RNA) where: Base-Base interactions energy: -491.595 where: short stacking energy: -232.489 Base-Backbone interact. energy: -0.842 local terms energy: -237.367389 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -68.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -641.894243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.894243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.894243 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -182.850 Base-Backbone interact. energy: -0.056 local terms energy: -217.972542 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -44.253 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: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -526.334365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.334365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.334365 (E_RNA) where: Base-Base interactions energy: -344.005 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.377 local terms energy: -181.952193 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -39.013 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: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -383.683820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.683820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.683820 (E_RNA) where: Base-Base interactions energy: -202.557 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.584 local terms energy: -180.542951 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -238.489614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.489614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.489614 (E_RNA) where: Base-Base interactions energy: -90.893 where: short stacking energy: -73.169 Base-Backbone interact. energy: -0.451 local terms energy: -147.145941 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: 1.140 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: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -984.112595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.112595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.112595 (E_RNA) where: Base-Base interactions energy: -690.778 where: short stacking energy: -297.303 Base-Backbone interact. energy: -1.192 local terms energy: -292.142593 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -97.270 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -978.624364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.624364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.624364 (E_RNA) where: Base-Base interactions energy: -678.132 where: short stacking energy: -284.046 Base-Backbone interact. energy: -0.026 local terms energy: -300.466217 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -95.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -860.116987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.116987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.116987 (E_RNA) where: Base-Base interactions energy: -591.901 where: short stacking energy: -253.758 Base-Backbone interact. energy: -0.535 local terms energy: -267.681349 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -79.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -865.335061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.335061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.335061 (E_RNA) where: Base-Base interactions energy: -595.153 where: short stacking energy: -253.669 Base-Backbone interact. energy: 0.096 local terms energy: -270.277820 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -81.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -779.255888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.255888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.255888 (E_RNA) where: Base-Base interactions energy: -533.081 where: short stacking energy: -217.883 Base-Backbone interact. energy: -0.888 local terms energy: -245.286408 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: 0.000 (S_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: 438 Temperature: 1.150000 Total energy: -750.769998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.769998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.769998 (E_RNA) where: Base-Base interactions energy: -496.564 where: short stacking energy: -219.694 Base-Backbone interact. energy: -1.178 local terms energy: -253.027992 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: 0.000 (S_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: 438 Temperature: 1.200000 Total energy: -641.227696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.227696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.227696 (E_RNA) where: Base-Base interactions energy: -430.112 where: short stacking energy: -183.577 Base-Backbone interact. energy: -0.836 local terms energy: -210.279535 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -47.666 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: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -516.091348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.091348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.091348 (E_RNA) where: Base-Base interactions energy: -326.352 where: short stacking energy: -151.789 Base-Backbone interact. energy: -1.698 local terms energy: -188.040893 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -36.390 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -385.962897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.962897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.962897 (E_RNA) where: Base-Base interactions energy: -212.952 where: short stacking energy: -106.472 Base-Backbone interact. energy: -0.104 local terms energy: -172.906420 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -12.198 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: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -221.487170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.487170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.487170 (E_RNA) where: Base-Base interactions energy: -68.429 where: short stacking energy: -58.802 Base-Backbone interact. energy: -0.980 local terms energy: -152.078950 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: 12.185 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: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -993.838830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.838830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.838830 (E_RNA) where: Base-Base interactions energy: -680.153 where: short stacking energy: -297.380 Base-Backbone interact. energy: -0.045 local terms energy: -313.640820 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -99.029 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: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -982.674134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.674134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.674134 (E_RNA) where: Base-Base interactions energy: -677.957 where: short stacking energy: -294.847 Base-Backbone interact. energy: -0.193 local terms energy: -304.524027 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -50.662 tors. eta vs tors. theta energy: -94.997 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: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -864.591700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.591700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.591700 (E_RNA) where: Base-Base interactions energy: -597.734 where: short stacking energy: -261.975 Base-Backbone interact. energy: -0.456 local terms energy: -266.402156 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -80.282 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: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -870.769774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.769774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.769774 (E_RNA) where: Base-Base interactions energy: -587.237 where: short stacking energy: -249.636 Base-Backbone interact. energy: -0.160 local terms energy: -283.372296 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -47.026 tors. eta vs tors. theta energy: -81.698 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: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -809.367873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.367873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.367873 (E_RNA) where: Base-Base interactions energy: -569.700 where: short stacking energy: -229.016 Base-Backbone interact. energy: -3.626 local terms energy: -236.042490 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -67.565 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: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -760.328538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.328538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.328538 (E_RNA) where: Base-Base interactions energy: -514.317 where: short stacking energy: -239.195 Base-Backbone interact. energy: 0.574 local terms energy: -246.585946 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -67.440 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -624.584877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.584877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.584877 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -194.335 Base-Backbone interact. energy: 1.077 local terms energy: -209.375629 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -543.708337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.708337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.708337 (E_RNA) where: Base-Base interactions energy: -320.469 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.252 local terms energy: -222.987175 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -47.193 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: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -404.686356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.686356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.686356 (E_RNA) where: Base-Base interactions energy: -214.348 where: short stacking energy: -105.599 Base-Backbone interact. energy: -1.031 local terms energy: -189.307323 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -23.160 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -233.671611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.671611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.671611 (E_RNA) where: Base-Base interactions energy: -81.117 where: short stacking energy: -59.161 Base-Backbone interact. energy: -0.663 local terms energy: -151.892271 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: 2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -998.459804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.459804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.459804 (E_RNA) where: Base-Base interactions energy: -683.343 where: short stacking energy: -303.035 Base-Backbone interact. energy: -0.001 local terms energy: -315.115165 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -67.399 flat angles P-C4'-P energy: -49.387 tors. eta vs tors. theta energy: -97.946 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -974.239440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.239440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.239440 (E_RNA) where: Base-Base interactions energy: -675.886 where: short stacking energy: -301.084 Base-Backbone interact. energy: -0.180 local terms energy: -298.172806 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -93.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -873.203709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.203709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.203709 (E_RNA) where: Base-Base interactions energy: -602.613 where: short stacking energy: -256.013 Base-Backbone interact. energy: -0.927 local terms energy: -269.663644 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -82.406 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: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -867.710190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.710190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.710190 (E_RNA) where: Base-Base interactions energy: -611.313 where: short stacking energy: -273.982 Base-Backbone interact. energy: 0.070 local terms energy: -256.467485 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -80.494 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: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -796.602528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.602528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.602528 (E_RNA) where: Base-Base interactions energy: -547.330 where: short stacking energy: -233.672 Base-Backbone interact. energy: -0.981 local terms energy: -248.291756 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -67.577 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: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -759.915850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.915850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.915850 (E_RNA) where: Base-Base interactions energy: -514.658 where: short stacking energy: -238.559 Base-Backbone interact. energy: -1.094 local terms energy: -244.163908 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -69.290 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: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -631.498746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.498746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.498746 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -186.193 Base-Backbone interact. energy: 0.228 local terms energy: -208.146709 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -50.674 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -511.223498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.223498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.223498 (E_RNA) where: Base-Base interactions energy: -347.298 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.578 local terms energy: -163.347258 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -25.166 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: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -411.574121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.574121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.574121 (E_RNA) where: Base-Base interactions energy: -225.099 where: short stacking energy: -129.602 Base-Backbone interact. energy: 0.829 local terms energy: -187.303930 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -35.692 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: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -221.107327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.107327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.107327 (E_RNA) where: Base-Base interactions energy: -69.937 where: short stacking energy: -55.655 Base-Backbone interact. energy: -0.871 local terms energy: -150.299081 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: 1.439 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: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -983.249269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.249269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.249269 (E_RNA) where: Base-Base interactions energy: -692.338 where: short stacking energy: -295.991 Base-Backbone interact. energy: -0.261 local terms energy: -290.650243 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -96.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -954.165608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.165608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.165608 (E_RNA) where: Base-Base interactions energy: -659.759 where: short stacking energy: -276.337 Base-Backbone interact. energy: -0.059 local terms energy: -294.347743 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -92.204 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: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -897.733019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.733019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.733019 (E_RNA) where: Base-Base interactions energy: -620.885 where: short stacking energy: -275.421 Base-Backbone interact. energy: -1.027 local terms energy: -275.820591 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -86.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -842.336360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.336360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.336360 (E_RNA) where: Base-Base interactions energy: -590.117 where: short stacking energy: -260.012 Base-Backbone interact. energy: 0.632 local terms energy: -252.851445 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -80.872 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -785.496001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.496001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.496001 (E_RNA) where: Base-Base interactions energy: -546.650 where: short stacking energy: -229.218 Base-Backbone interact. energy: 0.549 local terms energy: -239.394943 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -68.769 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: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -755.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.155029 (E_RNA) where: Base-Base interactions energy: -510.569 where: short stacking energy: -220.971 Base-Backbone interact. energy: 0.027 local terms energy: -244.612946 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -71.774 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: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -630.174487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.174487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.174487 (E_RNA) where: Base-Base interactions energy: -417.425 where: short stacking energy: -181.264 Base-Backbone interact. energy: 0.842 local terms energy: -213.591513 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.000 (S_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: 441 Temperature: 1.250000 Total energy: -528.960337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.960337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.960337 (E_RNA) where: Base-Base interactions energy: -331.061 where: short stacking energy: -173.384 Base-Backbone interact. energy: 2.307 local terms energy: -200.205606 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -40.245 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: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -392.147891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.147891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.147891 (E_RNA) where: Base-Base interactions energy: -221.597 where: short stacking energy: -125.720 Base-Backbone interact. energy: 0.558 local terms energy: -171.109161 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -215.440382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.440382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.440382 (E_RNA) where: Base-Base interactions energy: -74.064 where: short stacking energy: -65.938 Base-Backbone interact. energy: 2.615 local terms energy: -143.991548 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: 6.142 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: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -988.274735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.274735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.274735 (E_RNA) where: Base-Base interactions energy: -683.814 where: short stacking energy: -289.651 Base-Backbone interact. energy: -0.001 local terms energy: -304.459037 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -46.591 tors. eta vs tors. theta energy: -97.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -966.264808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.264808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.264808 (E_RNA) where: Base-Base interactions energy: -678.719 where: short stacking energy: -300.070 Base-Backbone interact. energy: 1.284 local terms energy: -288.830588 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -96.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -892.614144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.614144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.614144 (E_RNA) where: Base-Base interactions energy: -614.663 where: short stacking energy: -260.259 Base-Backbone interact. energy: 0.584 local terms energy: -278.535228 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -79.907 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: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -850.766723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.766723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.766723 (E_RNA) where: Base-Base interactions energy: -576.551 where: short stacking energy: -255.257 Base-Backbone interact. energy: -0.686 local terms energy: -273.529836 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -80.461 Dist. restrs. and SS energy: 0.000 (S_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: 442 Temperature: 1.100000 Total energy: -790.508381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.508381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.508381 (E_RNA) where: Base-Base interactions energy: -530.675 where: short stacking energy: -229.324 Base-Backbone interact. energy: -0.260 local terms energy: -259.573372 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -73.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -768.887806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.887806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.887806 (E_RNA) where: Base-Base interactions energy: -528.355 where: short stacking energy: -218.817 Base-Backbone interact. energy: -2.112 local terms energy: -238.420754 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -60.438 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: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -621.008917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.008917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.008917 (E_RNA) where: Base-Base interactions energy: -416.059 where: short stacking energy: -195.449 Base-Backbone interact. energy: -0.887 local terms energy: -204.062893 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -53.930 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: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -496.329197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.329197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.329197 (E_RNA) where: Base-Base interactions energy: -296.463 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.398 local terms energy: -199.468471 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -30.464 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: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -408.321720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.321720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.321720 (E_RNA) where: Base-Base interactions energy: -219.874 where: short stacking energy: -116.775 Base-Backbone interact. energy: -1.322 local terms energy: -187.125391 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -25.780 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: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -247.913638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.913638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.913638 (E_RNA) where: Base-Base interactions energy: -105.545 where: short stacking energy: -77.480 Base-Backbone interact. energy: -1.404 local terms energy: -140.964717 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -980.823477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.823477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.823477 (E_RNA) where: Base-Base interactions energy: -681.270 where: short stacking energy: -294.145 Base-Backbone interact. energy: -0.061 local terms energy: -299.492382 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -94.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -968.216424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.216424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.216424 (E_RNA) where: Base-Base interactions energy: -676.791 where: short stacking energy: -285.072 Base-Backbone interact. energy: -0.044 local terms energy: -291.381840 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -91.430 Dist. restrs. and SS energy: 0.000 (S_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: 443 Temperature: 1.000000 Total energy: -877.211186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.211186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.211186 (E_RNA) where: Base-Base interactions energy: -615.259 where: short stacking energy: -243.805 Base-Backbone interact. energy: -1.109 local terms energy: -260.843451 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -76.630 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: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -839.973759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.973759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.973759 (E_RNA) where: Base-Base interactions energy: -582.694 where: short stacking energy: -259.845 Base-Backbone interact. energy: -0.208 local terms energy: -257.072407 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -80.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -774.458831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.458831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.458831 (E_RNA) where: Base-Base interactions energy: -515.348 where: short stacking energy: -227.347 Base-Backbone interact. energy: -0.492 local terms energy: -258.619329 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -70.315 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -733.024450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.024450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.024450 (E_RNA) where: Base-Base interactions energy: -509.307 where: short stacking energy: -198.597 Base-Backbone interact. energy: -2.281 local terms energy: -221.436222 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -56.068 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: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -595.436626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.436626 (E_RNA) where: Base-Base interactions energy: -365.176 where: short stacking energy: -180.015 Base-Backbone interact. energy: 0.734 local terms energy: -230.994816 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.000 (S_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: -509.857859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.857859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.857859 (E_RNA) where: Base-Base interactions energy: -298.258 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.596 local terms energy: -211.003569 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -397.364164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.364164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.364164 (E_RNA) where: Base-Base interactions energy: -231.688 where: short stacking energy: -114.020 Base-Backbone interact. energy: 3.539 local terms energy: -169.214840 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -271.231649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.231649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.231649 (E_RNA) where: Base-Base interactions energy: -118.545 where: short stacking energy: -69.527 Base-Backbone interact. energy: 1.376 local terms energy: -154.063302 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1000.076591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.076591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.076591 (E_RNA) where: Base-Base interactions energy: -696.183 where: short stacking energy: -292.873 Base-Backbone interact. energy: -0.655 local terms energy: -303.239006 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -92.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -972.636752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.636752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.636752 (E_RNA) where: Base-Base interactions energy: -674.337 where: short stacking energy: -294.375 Base-Backbone interact. energy: 0.127 local terms energy: -298.427536 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -96.994 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: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -885.093946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.093946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.093946 (E_RNA) where: Base-Base interactions energy: -595.029 where: short stacking energy: -257.934 Base-Backbone interact. energy: -1.884 local terms energy: -288.181448 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -81.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -862.162074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.162074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.162074 (E_RNA) where: Base-Base interactions energy: -595.713 where: short stacking energy: -270.922 Base-Backbone interact. energy: -1.121 local terms energy: -265.327797 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -84.432 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -789.832845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.832845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.832845 (E_RNA) where: Base-Base interactions energy: -543.143 where: short stacking energy: -223.725 Base-Backbone interact. energy: -0.604 local terms energy: -246.085503 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -68.582 Dist. restrs. and SS energy: 0.000 (S_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: 444 Temperature: 1.150000 Total energy: -784.774669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.774669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.774669 (E_RNA) where: Base-Base interactions energy: -535.396 where: short stacking energy: -228.361 Base-Backbone interact. energy: 2.609 local terms energy: -251.987279 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -72.776 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: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -594.931719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.931719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931719 (E_RNA) where: Base-Base interactions energy: -373.880 where: short stacking energy: -175.578 Base-Backbone interact. energy: -0.640 local terms energy: -220.411869 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -49.326 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -501.512980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.512980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.512980 (E_RNA) where: Base-Base interactions energy: -302.439 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.539 local terms energy: -198.535771 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -374.757860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.757860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.757860 (E_RNA) where: Base-Base interactions energy: -188.635 where: short stacking energy: -100.895 Base-Backbone interact. energy: -0.709 local terms energy: -185.414285 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -283.519377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.519377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.519377 (E_RNA) where: Base-Base interactions energy: -140.150 where: short stacking energy: -85.881 Base-Backbone interact. energy: 0.261 local terms energy: -143.630187 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -996.847112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.847112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.847112 (E_RNA) where: Base-Base interactions energy: -707.446 where: short stacking energy: -303.546 Base-Backbone interact. energy: -0.070 local terms energy: -289.331299 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -94.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -971.247943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.247943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.247943 (E_RNA) where: Base-Base interactions energy: -671.866 where: short stacking energy: -293.112 Base-Backbone interact. energy: -0.344 local terms energy: -299.037815 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -94.532 Dist. restrs. and SS energy: 0.000 (S_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: 445 Temperature: 1.000000 Total energy: -872.730203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.730203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.730203 (E_RNA) where: Base-Base interactions energy: -602.836 where: short stacking energy: -272.329 Base-Backbone interact. energy: -1.487 local terms energy: -268.407366 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -85.658 Dist. restrs. and SS energy: 0.000 (S_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: 445 Temperature: 1.050000 Total energy: -796.455828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.455828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.455828 (E_RNA) where: Base-Base interactions energy: -546.151 where: short stacking energy: -227.142 Base-Backbone interact. energy: -1.742 local terms energy: -248.562629 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -70.506 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: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -839.867652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.867652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.867652 (E_RNA) where: Base-Base interactions energy: -586.841 where: short stacking energy: -266.895 Base-Backbone interact. energy: -0.290 local terms energy: -252.737012 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -84.820 Dist. restrs. and SS energy: 0.000 (S_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: 445 Temperature: 1.150000 Total energy: -757.022531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.022531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.022531 (E_RNA) where: Base-Base interactions energy: -508.985 where: short stacking energy: -213.063 Base-Backbone interact. energy: 0.376 local terms energy: -248.413643 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: -62.932 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -600.188947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.188947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.188947 (E_RNA) where: Base-Base interactions energy: -400.407 where: short stacking energy: -201.602 Base-Backbone interact. energy: -0.041 local terms energy: -199.741514 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -47.831 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: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -443.375673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.375673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.375673 (E_RNA) where: Base-Base interactions energy: -245.332 where: short stacking energy: -126.120 Base-Backbone interact. energy: -1.967 local terms energy: -196.076601 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -25.168 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: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -378.112152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.112152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.112152 (E_RNA) where: Base-Base interactions energy: -234.798 where: short stacking energy: -115.757 Base-Backbone interact. energy: 1.147 local terms energy: -144.461695 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -2.179 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -252.805020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.805020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.805020 (E_RNA) where: Base-Base interactions energy: -136.642 where: short stacking energy: -67.541 Base-Backbone interact. energy: 2.079 local terms energy: -118.241720 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: 10.301 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: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -988.334887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.334887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.334887 (E_RNA) where: Base-Base interactions energy: -700.019 where: short stacking energy: -297.343 Base-Backbone interact. energy: -0.009 local terms energy: -288.306727 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -65.234 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -89.348 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -970.893998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.893998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.893998 (E_RNA) where: Base-Base interactions energy: -674.465 where: short stacking energy: -285.139 Base-Backbone interact. energy: -1.451 local terms energy: -294.978294 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -95.222 Dist. restrs. and SS energy: 0.000 (S_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: 446 Temperature: 1.000000 Total energy: -890.929864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.929864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.929864 (E_RNA) where: Base-Base interactions energy: -606.807 where: short stacking energy: -272.210 Base-Backbone interact. energy: -0.502 local terms energy: -283.620891 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -85.015 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -822.128759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.128759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.128759 (E_RNA) where: Base-Base interactions energy: -581.611 where: short stacking energy: -226.436 Base-Backbone interact. energy: -0.082 local terms energy: -240.436234 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -69.307 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: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -826.256249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.256249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.256249 (E_RNA) where: Base-Base interactions energy: -559.104 where: short stacking energy: -253.730 Base-Backbone interact. energy: -0.061 local terms energy: -267.091373 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -77.923 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: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -788.170445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.170445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.170445 (E_RNA) where: Base-Base interactions energy: -543.267 where: short stacking energy: -218.750 Base-Backbone interact. energy: 0.514 local terms energy: -245.417352 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -73.437 Dist. restrs. and SS energy: 0.000 (S_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: 446 Temperature: 1.200000 Total energy: -593.373287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.373287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.373287 (E_RNA) where: Base-Base interactions energy: -373.953 where: short stacking energy: -183.208 Base-Backbone interact. energy: -1.604 local terms energy: -217.816886 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -52.108 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: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -438.435694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.435694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.435694 (E_RNA) where: Base-Base interactions energy: -253.012 where: short stacking energy: -115.262 Base-Backbone interact. energy: 0.640 local terms energy: -186.063187 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -26.469 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: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -402.119098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.119098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.119098 (E_RNA) where: Base-Base interactions energy: -232.709 where: short stacking energy: -127.425 Base-Backbone interact. energy: 0.217 local terms energy: -169.626840 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -17.594 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: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -227.729219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.729219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.729219 (E_RNA) where: Base-Base interactions energy: -94.054 where: short stacking energy: -65.519 Base-Backbone interact. energy: -0.568 local terms energy: -133.107354 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: 9.335 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -985.573151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.573151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.573151 (E_RNA) where: Base-Base interactions energy: -685.495 where: short stacking energy: -294.553 Base-Backbone interact. energy: -0.389 local terms energy: -299.688753 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -92.147 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -972.017454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.017454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.017454 (E_RNA) where: Base-Base interactions energy: -686.966 where: short stacking energy: -295.628 Base-Backbone interact. energy: -0.780 local terms energy: -284.270776 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -59.934 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -97.364 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: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -898.653806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.653806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.653806 (E_RNA) where: Base-Base interactions energy: -621.105 where: short stacking energy: -255.037 Base-Backbone interact. energy: -0.877 local terms energy: -276.671847 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -80.286 Dist. restrs. and SS energy: 0.000 (S_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: 447 Temperature: 1.050000 Total energy: -810.954014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.954014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.954014 (E_RNA) where: Base-Base interactions energy: -545.751 where: short stacking energy: -223.775 Base-Backbone interact. energy: 2.747 local terms energy: -267.950459 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -73.027 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: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -812.443991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.443991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.443991 (E_RNA) where: Base-Base interactions energy: -572.381 where: short stacking energy: -255.114 Base-Backbone interact. energy: 3.141 local terms energy: -243.203438 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -69.121 Dist. restrs. and SS energy: 0.000 (S_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: 447 Temperature: 1.150000 Total energy: -806.021761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.021761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.021761 (E_RNA) where: Base-Base interactions energy: -560.756 where: short stacking energy: -251.634 Base-Backbone interact. energy: -1.883 local terms energy: -243.382055 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -78.591 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: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -613.651874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.651874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.651874 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -176.753 Base-Backbone interact. energy: -0.160 local terms energy: -208.324276 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -50.036 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: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -422.309014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.309014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.309014 (E_RNA) where: Base-Base interactions energy: -258.850 where: short stacking energy: -138.276 Base-Backbone interact. energy: -0.835 local terms energy: -162.623830 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -378.671027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.671027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.671027 (E_RNA) where: Base-Base interactions energy: -186.029 where: short stacking energy: -98.766 Base-Backbone interact. energy: -2.013 local terms energy: -190.628271 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -14.390 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: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -225.903806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.903806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.903806 (E_RNA) where: Base-Base interactions energy: -83.570 where: short stacking energy: -64.971 Base-Backbone interact. energy: -1.055 local terms energy: -141.278724 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: 10.176 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: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -994.151725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.151725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.151725 (E_RNA) where: Base-Base interactions energy: -687.494 where: short stacking energy: -303.256 Base-Backbone interact. energy: -0.359 local terms energy: -306.298495 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -98.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -970.389385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.389385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.389385 (E_RNA) where: Base-Base interactions energy: -666.666 where: short stacking energy: -288.331 Base-Backbone interact. energy: -2.532 local terms energy: -301.191465 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -92.543 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: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -865.498211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.498211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.498211 (E_RNA) where: Base-Base interactions energy: -600.958 where: short stacking energy: -250.901 Base-Backbone interact. energy: 0.115 local terms energy: -264.655107 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -83.719 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -842.752436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.752436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.752436 (E_RNA) where: Base-Base interactions energy: -579.376 where: short stacking energy: -239.898 Base-Backbone interact. energy: -0.236 local terms energy: -263.140332 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -73.740 Dist. restrs. and SS energy: 0.000 (S_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: 448 Temperature: 1.100000 Total energy: -826.626684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.626684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.626684 (E_RNA) where: Base-Base interactions energy: -559.854 where: short stacking energy: -234.408 Base-Backbone interact. energy: 0.740 local terms energy: -267.513088 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -74.198 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: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -807.997647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.997647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.997647 (E_RNA) where: Base-Base interactions energy: -547.370 where: short stacking energy: -234.407 Base-Backbone interact. energy: -1.141 local terms energy: -259.486642 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -72.813 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -611.276307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.276307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.276307 (E_RNA) where: Base-Base interactions energy: -391.597 where: short stacking energy: -171.131 Base-Backbone interact. energy: 0.745 local terms energy: -220.423601 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: 0.000 (S_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: 448 Temperature: 1.250000 Total energy: -386.322571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.322571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.322571 (E_RNA) where: Base-Base interactions energy: -214.372 where: short stacking energy: -97.584 Base-Backbone interact. energy: -0.046 local terms energy: -171.905001 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -9.655 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: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -371.770935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.770935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.770935 (E_RNA) where: Base-Base interactions energy: -214.891 where: short stacking energy: -89.445 Base-Backbone interact. energy: 1.864 local terms energy: -158.743308 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -230.540262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.540262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.540262 (E_RNA) where: Base-Base interactions energy: -100.413 where: short stacking energy: -55.512 Base-Backbone interact. energy: 0.998 local terms energy: -131.125797 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: 13.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -985.992558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.992558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.992558 (E_RNA) where: Base-Base interactions energy: -679.391 where: short stacking energy: -294.489 Base-Backbone interact. energy: -0.036 local terms energy: -306.565823 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -90.993 Dist. restrs. and SS energy: 0.000 (S_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: 449 Temperature: 0.950000 Total energy: -902.473326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.473326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.473326 (E_RNA) where: Base-Base interactions energy: -611.410 where: short stacking energy: -252.741 Base-Backbone interact. energy: -1.202 local terms energy: -289.861669 where: bonds (distance) C4'-P energy: -58.454 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -84.006 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: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -961.314720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.314720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.314720 (E_RNA) where: Base-Base interactions energy: -656.218 where: short stacking energy: -289.353 Base-Backbone interact. energy: -0.036 local terms energy: -305.060905 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -67.725 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -93.639 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: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -842.872395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.872395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.872395 (E_RNA) where: Base-Base interactions energy: -577.211 where: short stacking energy: -259.712 Base-Backbone interact. energy: -0.291 local terms energy: -265.370157 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -79.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -819.543343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.543343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.543343 (E_RNA) where: Base-Base interactions energy: -565.427 where: short stacking energy: -233.099 Base-Backbone interact. energy: -1.055 local terms energy: -253.061098 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -69.078 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: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -794.397924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.397924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.397924 (E_RNA) where: Base-Base interactions energy: -531.312 where: short stacking energy: -241.068 Base-Backbone interact. energy: -0.651 local terms energy: -262.435545 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -77.431 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -585.049787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.049787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049787 (E_RNA) where: Base-Base interactions energy: -376.960 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.534 local terms energy: -207.555709 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -42.141 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: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -390.345492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.345492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.345492 (E_RNA) where: Base-Base interactions energy: -216.624 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.642 local terms energy: -173.080098 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -24.355 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: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -395.646149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.646149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.646149 (E_RNA) where: Base-Base interactions energy: -224.228 where: short stacking energy: -115.306 Base-Backbone interact. energy: 1.261 local terms energy: -172.679768 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -243.794409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.794409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.794409 (E_RNA) where: Base-Base interactions energy: -110.667 where: short stacking energy: -76.179 Base-Backbone interact. energy: 1.663 local terms energy: -134.790618 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: 3.661 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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -989.517348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.517348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.517348 (E_RNA) where: Base-Base interactions energy: -692.885 where: short stacking energy: -304.022 Base-Backbone interact. energy: -0.007 local terms energy: -296.625236 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -49.734 tors. eta vs tors. theta energy: -96.747 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -893.200323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.200323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.200323 (E_RNA) where: Base-Base interactions energy: -617.503 where: short stacking energy: -255.516 Base-Backbone interact. energy: -1.955 local terms energy: -273.741932 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -81.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -963.411082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.411082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.411082 (E_RNA) where: Base-Base interactions energy: -668.336 where: short stacking energy: -289.285 Base-Backbone interact. energy: -0.353 local terms energy: -294.721870 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -93.812 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: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -841.901609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.901609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.901609 (E_RNA) where: Base-Base interactions energy: -575.891 where: short stacking energy: -260.459 Base-Backbone interact. energy: -1.298 local terms energy: -264.711817 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -82.858 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: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -791.494195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.494195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.494195 (E_RNA) where: Base-Base interactions energy: -535.457 where: short stacking energy: -227.254 Base-Backbone interact. energy: -2.183 local terms energy: -253.854318 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -68.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -779.098395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.098395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.098395 (E_RNA) where: Base-Base interactions energy: -536.199 where: short stacking energy: -224.850 Base-Backbone interact. energy: 2.052 local terms energy: -244.950985 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -62.937 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -558.415656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.415656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.415656 (E_RNA) where: Base-Base interactions energy: -347.030 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.021 local terms energy: -211.364406 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -46.620 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: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -381.779365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.779365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.779365 (E_RNA) where: Base-Base interactions energy: -210.032 where: short stacking energy: -109.840 Base-Backbone interact. energy: 2.075 local terms energy: -173.822755 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -395.228468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.228468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.228468 (E_RNA) where: Base-Base interactions energy: -249.623 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.202 local terms energy: -145.404191 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -18.060 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -223.943271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.943271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.943271 (E_RNA) where: Base-Base interactions energy: -81.323 where: short stacking energy: -68.457 Base-Backbone interact. energy: 5.395 local terms energy: -148.014867 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: 6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -986.239771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.239771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.239771 (E_RNA) where: Base-Base interactions energy: -684.652 where: short stacking energy: -300.457 Base-Backbone interact. energy: -0.362 local terms energy: -301.225739 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -64.039 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -91.999 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: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -966.838875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.838875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.838875 (E_RNA) where: Base-Base interactions energy: -661.547 where: short stacking energy: -287.855 Base-Backbone interact. energy: -0.556 local terms energy: -304.735046 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -92.639 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: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -886.000682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.000682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.000682 (E_RNA) where: Base-Base interactions energy: -608.249 where: short stacking energy: -261.907 Base-Backbone interact. energy: -0.587 local terms energy: -277.164444 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -84.466 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -848.250684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.250684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.250684 (E_RNA) where: Base-Base interactions energy: -582.034 where: short stacking energy: -260.503 Base-Backbone interact. energy: -1.631 local terms energy: -264.585514 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -85.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -830.793127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.793127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.793127 (E_RNA) where: Base-Base interactions energy: -577.819 where: short stacking energy: -255.785 Base-Backbone interact. energy: -0.153 local terms energy: -252.821312 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -84.064 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -774.230021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.230021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.230021 (E_RNA) where: Base-Base interactions energy: -526.514 where: short stacking energy: -223.869 Base-Backbone interact. energy: -0.244 local terms energy: -247.472502 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -71.705 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: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -587.869196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.869196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.869196 (E_RNA) where: Base-Base interactions energy: -378.609 where: short stacking energy: -156.432 Base-Backbone interact. energy: 0.190 local terms energy: -209.451011 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -42.131 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: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -401.773054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.773054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.773054 (E_RNA) where: Base-Base interactions energy: -230.564 where: short stacking energy: -117.136 Base-Backbone interact. energy: -0.521 local terms energy: -170.688246 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -23.164 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -334.688269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.688269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.688269 (E_RNA) where: Base-Base interactions energy: -173.078 where: short stacking energy: -97.472 Base-Backbone interact. energy: 1.336 local terms energy: -162.946617 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -24.677 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -230.994463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.994463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.994463 (E_RNA) where: Base-Base interactions energy: -84.393 where: short stacking energy: -57.933 Base-Backbone interact. energy: 0.372 local terms energy: -146.974120 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: 14.782 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -991.933774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.933774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.933774 (E_RNA) where: Base-Base interactions energy: -684.723 where: short stacking energy: -297.815 Base-Backbone interact. energy: -0.434 local terms energy: -306.776235 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -94.364 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: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -959.546335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.546335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.546335 (E_RNA) where: Base-Base interactions energy: -666.321 where: short stacking energy: -282.558 Base-Backbone interact. energy: -0.285 local terms energy: -292.940223 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -95.795 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: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -886.596714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.596714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.596714 (E_RNA) where: Base-Base interactions energy: -607.330 where: short stacking energy: -259.960 Base-Backbone interact. energy: -0.130 local terms energy: -279.137067 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -85.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -844.299040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.299040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.299040 (E_RNA) where: Base-Base interactions energy: -580.788 where: short stacking energy: -251.223 Base-Backbone interact. energy: 1.483 local terms energy: -264.993602 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -77.845 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: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -829.638366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.638366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.638366 (E_RNA) where: Base-Base interactions energy: -560.030 where: short stacking energy: -245.085 Base-Backbone interact. energy: 0.843 local terms energy: -270.451049 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -79.396 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -788.400394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.400394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.400394 (E_RNA) where: Base-Base interactions energy: -542.872 where: short stacking energy: -226.816 Base-Backbone interact. energy: -0.388 local terms energy: -245.140276 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -72.264 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: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -595.489099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.489099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.489099 (E_RNA) where: Base-Base interactions energy: -382.364 where: short stacking energy: -165.515 Base-Backbone interact. energy: -1.471 local terms energy: -211.653756 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -44.780 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: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -408.369584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.369584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.369584 (E_RNA) where: Base-Base interactions energy: -218.358 where: short stacking energy: -136.520 Base-Backbone interact. energy: 3.127 local terms energy: -193.139274 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -332.413117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.413117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.413117 (E_RNA) where: Base-Base interactions energy: -176.086 where: short stacking energy: -83.609 Base-Backbone interact. energy: -0.979 local terms energy: -155.348913 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: 2.969 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: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -220.703773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.703773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.703773 (E_RNA) where: Base-Base interactions energy: -70.655 where: short stacking energy: -61.844 Base-Backbone interact. energy: 2.697 local terms energy: -152.746096 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: 2.035 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: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -992.319178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.319178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.319178 (E_RNA) where: Base-Base interactions energy: -687.137 where: short stacking energy: -302.848 Base-Backbone interact. energy: 1.305 local terms energy: -306.487454 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -92.591 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: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -955.427845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.427845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.427845 (E_RNA) where: Base-Base interactions energy: -656.684 where: short stacking energy: -278.231 Base-Backbone interact. energy: -0.686 local terms energy: -298.057380 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -94.260 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: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -881.616736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.616736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.616736 (E_RNA) where: Base-Base interactions energy: -616.429 where: short stacking energy: -262.327 Base-Backbone interact. energy: 0.418 local terms energy: -265.605595 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -74.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -850.246400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.246400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.246400 (E_RNA) where: Base-Base interactions energy: -572.856 where: short stacking energy: -265.617 Base-Backbone interact. energy: -2.380 local terms energy: -275.010949 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -84.580 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: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -836.651595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.651595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.651595 (E_RNA) where: Base-Base interactions energy: -583.679 where: short stacking energy: -260.915 Base-Backbone interact. energy: -0.579 local terms energy: -252.392968 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -80.411 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: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -763.699930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.699930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.699930 (E_RNA) where: Base-Base interactions energy: -520.221 where: short stacking energy: -232.411 Base-Backbone interact. energy: 1.239 local terms energy: -244.718240 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -65.911 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -586.776613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.776613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.776613 (E_RNA) where: Base-Base interactions energy: -378.820 where: short stacking energy: -177.816 Base-Backbone interact. energy: -0.721 local terms energy: -207.236397 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -44.819 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: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -370.999333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.999333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.999333 (E_RNA) where: Base-Base interactions energy: -194.363 where: short stacking energy: -102.586 Base-Backbone interact. energy: 1.150 local terms energy: -177.786011 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -382.850711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.850711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.850711 (E_RNA) where: Base-Base interactions energy: -211.039 where: short stacking energy: -107.164 Base-Backbone interact. energy: -0.709 local terms energy: -171.102824 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -274.915117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.915117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.915117 (E_RNA) where: Base-Base interactions energy: -109.800 where: short stacking energy: -71.549 Base-Backbone interact. energy: -0.906 local terms energy: -164.209637 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: 3.817 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -992.546694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.546694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.546694 (E_RNA) where: Base-Base interactions energy: -683.514 where: short stacking energy: -293.309 Base-Backbone interact. energy: -0.033 local terms energy: -308.999784 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -62.154 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -96.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -953.485801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.485801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.485801 (E_RNA) where: Base-Base interactions energy: -656.973 where: short stacking energy: -281.099 Base-Backbone interact. energy: -0.580 local terms energy: -295.932671 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -90.694 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -867.985166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.985166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.985166 (E_RNA) where: Base-Base interactions energy: -604.305 where: short stacking energy: -258.021 Base-Backbone interact. energy: -0.045 local terms energy: -263.634664 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -63.601 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -79.292 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: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -854.534956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.534956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.534956 (E_RNA) where: Base-Base interactions energy: -573.148 where: short stacking energy: -261.898 Base-Backbone interact. energy: -0.781 local terms energy: -280.606093 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -80.049 Dist. restrs. and SS energy: 0.000 (S_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: 454 Temperature: 1.100000 Total energy: -826.201389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.201389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.201389 (E_RNA) where: Base-Base interactions energy: -562.654 where: short stacking energy: -237.571 Base-Backbone interact. energy: -0.861 local terms energy: -262.685914 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -82.324 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -756.420311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.420311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.420311 (E_RNA) where: Base-Base interactions energy: -520.936 where: short stacking energy: -201.295 Base-Backbone interact. energy: -1.415 local terms energy: -234.069280 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -57.605 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: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -566.329037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.329037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.329037 (E_RNA) where: Base-Base interactions energy: -366.005 where: short stacking energy: -158.867 Base-Backbone interact. energy: 0.935 local terms energy: -201.259080 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -38.335 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -408.266468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.266468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.266468 (E_RNA) where: Base-Base interactions energy: -219.634 where: short stacking energy: -125.570 Base-Backbone interact. energy: 0.314 local terms energy: -188.946383 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -20.274 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: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -398.284763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.284763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.284763 (E_RNA) where: Base-Base interactions energy: -217.502 where: short stacking energy: -118.243 Base-Backbone interact. energy: -1.333 local terms energy: -179.449511 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -22.631 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: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -263.063213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.063213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.063213 (E_RNA) where: Base-Base interactions energy: -135.938 where: short stacking energy: -83.074 Base-Backbone interact. energy: 0.858 local terms energy: -127.982928 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: 8.625 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: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -984.894784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.894784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.894784 (E_RNA) where: Base-Base interactions energy: -690.701 where: short stacking energy: -295.892 Base-Backbone interact. energy: 1.881 local terms energy: -296.075131 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -94.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -959.624730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.624730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.624730 (E_RNA) where: Base-Base interactions energy: -670.633 where: short stacking energy: -288.199 Base-Backbone interact. energy: 0.889 local terms energy: -289.880108 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -93.800 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: 455 Temperature: 1.000000 Total energy: -878.242209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.242209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.242209 (E_RNA) where: Base-Base interactions energy: -607.389 where: short stacking energy: -250.198 Base-Backbone interact. energy: -1.502 local terms energy: -269.351298 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -75.062 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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -847.075426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.075426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.075426 (E_RNA) where: Base-Base interactions energy: -571.447 where: short stacking energy: -262.207 Base-Backbone interact. energy: -0.050 local terms energy: -275.578408 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -83.863 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -825.895445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.895445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.895445 (E_RNA) where: Base-Base interactions energy: -563.434 where: short stacking energy: -250.693 Base-Backbone interact. energy: -2.080 local terms energy: -260.381906 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -82.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -732.487255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.487255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.487255 (E_RNA) where: Base-Base interactions energy: -506.838 where: short stacking energy: -201.972 Base-Backbone interact. energy: -1.830 local terms energy: -223.819849 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -59.364 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: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -608.950998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.950998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.950998 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -185.545 Base-Backbone interact. energy: -1.374 local terms energy: -186.530335 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -44.664 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: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -394.652362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.652362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.652362 (E_RNA) where: Base-Base interactions energy: -220.895 where: short stacking energy: -117.316 Base-Backbone interact. energy: -0.467 local terms energy: -173.290708 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -381.648273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.648273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.648273 (E_RNA) where: Base-Base interactions energy: -203.812 where: short stacking energy: -103.229 Base-Backbone interact. energy: -0.910 local terms energy: -176.926310 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -224.596965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.596965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.596965 (E_RNA) where: Base-Base interactions energy: -93.145 where: short stacking energy: -73.273 Base-Backbone interact. energy: -0.574 local terms energy: -130.878483 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: 9.353 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: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -986.274460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.274460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.274460 (E_RNA) where: Base-Base interactions energy: -682.990 where: short stacking energy: -284.178 Base-Backbone interact. energy: -0.011 local terms energy: -303.273735 where: bonds (distance) C4'-P energy: -64.110 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -91.090 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: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -968.957017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.957017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.957017 (E_RNA) where: Base-Base interactions energy: -679.610 where: short stacking energy: -300.197 Base-Backbone interact. energy: -0.027 local terms energy: -289.320168 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -95.603 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: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -872.762213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.762213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.762213 (E_RNA) where: Base-Base interactions energy: -597.135 where: short stacking energy: -253.315 Base-Backbone interact. energy: -0.646 local terms energy: -274.981373 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -80.749 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -843.849445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.849445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.849445 (E_RNA) where: Base-Base interactions energy: -569.840 where: short stacking energy: -258.933 Base-Backbone interact. energy: -0.319 local terms energy: -273.690366 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -78.383 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: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -846.911718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.911718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.911718 (E_RNA) where: Base-Base interactions energy: -571.866 where: short stacking energy: -256.451 Base-Backbone interact. energy: 0.657 local terms energy: -275.703268 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -59.741 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -80.674 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: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -706.623160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.623160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.623160 (E_RNA) where: Base-Base interactions energy: -474.276 where: short stacking energy: -196.214 Base-Backbone interact. energy: -0.842 local terms energy: -231.504612 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -593.853459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853459 (E_RNA) where: Base-Base interactions energy: -389.465 where: short stacking energy: -176.824 Base-Backbone interact. energy: 0.400 local terms energy: -204.788272 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -47.324 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: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -451.051829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.051829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.051829 (E_RNA) where: Base-Base interactions energy: -247.564 where: short stacking energy: -122.468 Base-Backbone interact. energy: -1.954 local terms energy: -201.534115 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -26.496 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -353.159878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.159878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.159878 (E_RNA) where: Base-Base interactions energy: -195.128 where: short stacking energy: -99.663 Base-Backbone interact. energy: -2.078 local terms energy: -155.953981 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -234.661227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.661227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.661227 (E_RNA) where: Base-Base interactions energy: -84.310 where: short stacking energy: -73.849 Base-Backbone interact. energy: 1.815 local terms energy: -152.166406 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: 4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -978.289756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.289756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.289756 (E_RNA) where: Base-Base interactions energy: -683.148 where: short stacking energy: -288.885 Base-Backbone interact. energy: 0.291 local terms energy: -295.432705 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -89.188 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: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -976.016321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.016321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.016321 (E_RNA) where: Base-Base interactions energy: -668.805 where: short stacking energy: -294.399 Base-Backbone interact. energy: -0.601 local terms energy: -306.609980 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -93.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -864.637015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.637015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.637015 (E_RNA) where: Base-Base interactions energy: -593.454 where: short stacking energy: -253.289 Base-Backbone interact. energy: -1.104 local terms energy: -270.079839 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -79.439 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: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -832.722959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.722959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.722959 (E_RNA) where: Base-Base interactions energy: -562.173 where: short stacking energy: -257.273 Base-Backbone interact. energy: 0.363 local terms energy: -270.912991 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -81.807 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -810.104499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.104499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.104499 (E_RNA) where: Base-Base interactions energy: -555.937 where: short stacking energy: -245.435 Base-Backbone interact. energy: -0.079 local terms energy: -254.089187 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -86.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -755.538865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.538865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.538865 (E_RNA) where: Base-Base interactions energy: -524.864 where: short stacking energy: -218.139 Base-Backbone interact. energy: 0.360 local terms energy: -231.034995 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -58.864 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -574.148663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.148663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.148663 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -176.375 Base-Backbone interact. energy: -0.874 local terms energy: -211.490327 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.000 (S_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: 457 Temperature: 1.250000 Total energy: -429.862223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.862223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.862223 (E_RNA) where: Base-Base interactions energy: -262.912 where: short stacking energy: -143.357 Base-Backbone interact. energy: -0.388 local terms energy: -166.562648 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -27.241 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: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -350.824253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.824253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.824253 (E_RNA) where: Base-Base interactions energy: -197.749 where: short stacking energy: -121.264 Base-Backbone interact. energy: -1.876 local terms energy: -151.198922 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -211.321272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.321272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.321272 (E_RNA) where: Base-Base interactions energy: -65.209 where: short stacking energy: -49.380 Base-Backbone interact. energy: -0.952 local terms energy: -145.159884 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: 8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -979.145736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.145736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.145736 (E_RNA) where: Base-Base interactions energy: -684.382 where: short stacking energy: -297.550 Base-Backbone interact. energy: -0.048 local terms energy: -294.716518 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -90.853 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: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -980.077350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.077350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.077350 (E_RNA) where: Base-Base interactions energy: -694.023 where: short stacking energy: -304.795 Base-Backbone interact. energy: -0.075 local terms energy: -285.979408 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -92.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -875.856542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.856542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.856542 (E_RNA) where: Base-Base interactions energy: -610.965 where: short stacking energy: -263.089 Base-Backbone interact. energy: -0.462 local terms energy: -264.429881 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -78.238 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -836.254001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.254001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.254001 (E_RNA) where: Base-Base interactions energy: -567.862 where: short stacking energy: -255.400 Base-Backbone interact. energy: -0.462 local terms energy: -267.929900 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -81.193 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: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -833.360607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.360607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.360607 (E_RNA) where: Base-Base interactions energy: -564.239 where: short stacking energy: -268.291 Base-Backbone interact. energy: -0.732 local terms energy: -268.389925 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -82.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -762.378402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.378402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.378402 (E_RNA) where: Base-Base interactions energy: -521.551 where: short stacking energy: -208.572 Base-Backbone interact. energy: -0.283 local terms energy: -240.543997 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -61.235 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: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -551.615108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.615108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.615108 (E_RNA) where: Base-Base interactions energy: -348.107 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.045 local terms energy: -203.462244 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -41.139 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -417.590264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.590264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.590264 (E_RNA) where: Base-Base interactions energy: -240.143 where: short stacking energy: -128.718 Base-Backbone interact. energy: -0.290 local terms energy: -177.157584 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -367.201266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.201266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.201266 (E_RNA) where: Base-Base interactions energy: -205.722 where: short stacking energy: -107.685 Base-Backbone interact. energy: 1.842 local terms energy: -163.321016 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -13.060 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: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -225.639260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.639260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.639260 (E_RNA) where: Base-Base interactions energy: -71.789 where: short stacking energy: -68.061 Base-Backbone interact. energy: -0.504 local terms energy: -153.345849 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -981.153828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.153828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.153828 (E_RNA) where: Base-Base interactions energy: -670.747 where: short stacking energy: -278.727 Base-Backbone interact. energy: -0.004 local terms energy: -310.402210 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -64.463 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -97.800 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: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -980.577078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.577078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.577078 (E_RNA) where: Base-Base interactions energy: -689.076 where: short stacking energy: -306.036 Base-Backbone interact. energy: -0.841 local terms energy: -290.659787 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -96.565 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: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -870.316337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.316337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.316337 (E_RNA) where: Base-Base interactions energy: -603.726 where: short stacking energy: -261.775 Base-Backbone interact. energy: -0.245 local terms energy: -266.345264 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -81.538 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: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -845.975496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.975496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.975496 (E_RNA) where: Base-Base interactions energy: -572.573 where: short stacking energy: -266.855 Base-Backbone interact. energy: -0.458 local terms energy: -272.944346 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -82.369 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -812.666118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.666118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.666118 (E_RNA) where: Base-Base interactions energy: -557.991 where: short stacking energy: -255.655 Base-Backbone interact. energy: -0.071 local terms energy: -254.604171 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -75.637 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: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -773.343610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.343610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.343610 (E_RNA) where: Base-Base interactions energy: -536.183 where: short stacking energy: -222.526 Base-Backbone interact. energy: -0.896 local terms energy: -236.264716 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -541.847071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.847071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.847071 (E_RNA) where: Base-Base interactions energy: -346.841 where: short stacking energy: -177.636 Base-Backbone interact. energy: 0.001 local terms energy: -195.006648 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -46.617 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: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -401.773713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.773713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.773713 (E_RNA) where: Base-Base interactions energy: -227.616 where: short stacking energy: -124.095 Base-Backbone interact. energy: -0.761 local terms energy: -173.395904 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -22.543 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: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -321.382476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.382476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.382476 (E_RNA) where: Base-Base interactions energy: -176.179 where: short stacking energy: -97.700 Base-Backbone interact. energy: 1.189 local terms energy: -146.392637 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -3.288 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: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -230.188064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.188064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.188064 (E_RNA) where: Base-Base interactions energy: -84.920 where: short stacking energy: -63.078 Base-Backbone interact. energy: -0.721 local terms energy: -144.547327 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: 4.141 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -988.461371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.461371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.461371 (E_RNA) where: Base-Base interactions energy: -683.588 where: short stacking energy: -292.119 Base-Backbone interact. energy: 0.389 local terms energy: -305.262757 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -91.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -961.030938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.030938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.030938 (E_RNA) where: Base-Base interactions energy: -659.838 where: short stacking energy: -282.369 Base-Backbone interact. energy: -0.873 local terms energy: -300.319715 where: bonds (distance) C4'-P energy: -55.365 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -92.030 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: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -858.053596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.053596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.053596 (E_RNA) where: Base-Base interactions energy: -574.838 where: short stacking energy: -255.771 Base-Backbone interact. energy: -0.552 local terms energy: -282.662827 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -81.014 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: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -852.171604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.171604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.171604 (E_RNA) where: Base-Base interactions energy: -580.054 where: short stacking energy: -241.445 Base-Backbone interact. energy: -0.349 local terms energy: -271.768780 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -74.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -806.632816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.632816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.632816 (E_RNA) where: Base-Base interactions energy: -560.761 where: short stacking energy: -247.131 Base-Backbone interact. energy: -1.380 local terms energy: -244.491265 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -75.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -784.735200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.735200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.735200 (E_RNA) where: Base-Base interactions energy: -547.235 where: short stacking energy: -233.874 Base-Backbone interact. energy: 0.927 local terms energy: -238.427429 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -66.792 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -575.005361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.005361 (E_RNA) where: Base-Base interactions energy: -365.978 where: short stacking energy: -158.364 Base-Backbone interact. energy: 0.716 local terms energy: -209.743633 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.000 (S_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: 460 Temperature: 1.250000 Total energy: -395.653991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.653991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.653991 (E_RNA) where: Base-Base interactions energy: -215.836 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.293 local terms energy: -179.525370 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -36.757 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: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -366.727868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.727868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.727868 (E_RNA) where: Base-Base interactions energy: -191.138 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.912 local terms energy: -174.677761 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -18.060 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -237.467622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.467622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.467622 (E_RNA) where: Base-Base interactions energy: -85.363 where: short stacking energy: -61.256 Base-Backbone interact. energy: -1.486 local terms energy: -150.618232 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: 7.581 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -994.065252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.065252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.065252 (E_RNA) where: Base-Base interactions energy: -690.690 where: short stacking energy: -306.054 Base-Backbone interact. energy: -0.045 local terms energy: -303.330637 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -47.823 tors. eta vs tors. theta energy: -96.611 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: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -965.289051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.289051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.289051 (E_RNA) where: Base-Base interactions energy: -662.330 where: short stacking energy: -288.829 Base-Backbone interact. energy: 1.630 local terms energy: -304.589483 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -95.577 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: 461 Temperature: 1.000000 Total energy: -859.357628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.357628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.357628 (E_RNA) where: Base-Base interactions energy: -581.826 where: short stacking energy: -257.805 Base-Backbone interact. energy: -1.044 local terms energy: -276.486923 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -78.587 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: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -859.183787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.183787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.183787 (E_RNA) where: Base-Base interactions energy: -597.839 where: short stacking energy: -250.706 Base-Backbone interact. energy: -1.093 local terms energy: -260.252187 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -84.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -800.580556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.580556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.580556 (E_RNA) where: Base-Base interactions energy: -530.477 where: short stacking energy: -236.205 Base-Backbone interact. energy: -0.020 local terms energy: -270.083040 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -79.345 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -799.391125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.391125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.391125 (E_RNA) where: Base-Base interactions energy: -539.118 where: short stacking energy: -227.799 Base-Backbone interact. energy: -0.582 local terms energy: -259.691277 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -67.644 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -564.335944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335944 (E_RNA) where: Base-Base interactions energy: -356.628 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.563 local terms energy: -207.144565 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -396.456640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.456640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.456640 (E_RNA) where: Base-Base interactions energy: -238.050 where: short stacking energy: -115.974 Base-Backbone interact. energy: 4.106 local terms energy: -162.512544 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -6.556 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -389.735644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.735644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.735644 (E_RNA) where: Base-Base interactions energy: -235.628 where: short stacking energy: -112.133 Base-Backbone interact. energy: -2.801 local terms energy: -151.306187 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -16.597 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: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -224.916100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.916100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.916100 (E_RNA) where: Base-Base interactions energy: -76.784 where: short stacking energy: -71.295 Base-Backbone interact. energy: -1.070 local terms energy: -147.062031 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: 1.696 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: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -987.732920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.732920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.732920 (E_RNA) where: Base-Base interactions energy: -692.322 where: short stacking energy: -298.827 Base-Backbone interact. energy: -1.180 local terms energy: -294.231334 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -93.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -965.748573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.748573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.748573 (E_RNA) where: Base-Base interactions energy: -682.384 where: short stacking energy: -298.214 Base-Backbone interact. energy: -0.012 local terms energy: -283.352821 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -91.363 Dist. restrs. and SS energy: 0.000 (S_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: 462 Temperature: 1.000000 Total energy: -893.338687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.338687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.338687 (E_RNA) where: Base-Base interactions energy: -605.906 where: short stacking energy: -248.404 Base-Backbone interact. energy: -0.797 local terms energy: -286.636290 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -62.115 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -84.390 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: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -830.100331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.100331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.100331 (E_RNA) where: Base-Base interactions energy: -567.846 where: short stacking energy: -263.391 Base-Backbone interact. energy: -1.388 local terms energy: -260.866839 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -79.103 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: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -843.612085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.612085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.612085 (E_RNA) where: Base-Base interactions energy: -581.269 where: short stacking energy: -256.884 Base-Backbone interact. energy: -0.149 local terms energy: -262.193824 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -82.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -760.523967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.523967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.523967 (E_RNA) where: Base-Base interactions energy: -514.830 where: short stacking energy: -216.460 Base-Backbone interact. energy: -1.516 local terms energy: -244.178071 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -62.364 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: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -587.359565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.359565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.359565 (E_RNA) where: Base-Base interactions energy: -362.267 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.537 local terms energy: -224.555953 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -56.015 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: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -383.746577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.746577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.746577 (E_RNA) where: Base-Base interactions energy: -221.423 where: short stacking energy: -115.838 Base-Backbone interact. energy: -2.197 local terms energy: -160.126465 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -16.879 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: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -370.859066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.859066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.859066 (E_RNA) where: Base-Base interactions energy: -216.927 where: short stacking energy: -96.911 Base-Backbone interact. energy: -0.289 local terms energy: -153.642716 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -268.625492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.625492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.625492 (E_RNA) where: Base-Base interactions energy: -127.451 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.153 local terms energy: -141.021987 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1009.662717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.662717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.662717 (E_RNA) where: Base-Base interactions energy: -712.856 where: short stacking energy: -299.320 Base-Backbone interact. energy: -0.469 local terms energy: -296.337811 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -95.045 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -966.112618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.112618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.112618 (E_RNA) where: Base-Base interactions energy: -661.731 where: short stacking energy: -281.149 Base-Backbone interact. energy: -0.078 local terms energy: -304.303526 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -46.054 tors. eta vs tors. theta energy: -91.305 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -902.387069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.387069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.387069 (E_RNA) where: Base-Base interactions energy: -629.308 where: short stacking energy: -274.995 Base-Backbone interact. energy: -0.138 local terms energy: -272.941124 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -82.629 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: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -827.585903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.585903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.585903 (E_RNA) where: Base-Base interactions energy: -559.688 where: short stacking energy: -251.467 Base-Backbone interact. energy: -0.285 local terms energy: -267.612423 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -80.871 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: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -821.691244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.691244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.691244 (E_RNA) where: Base-Base interactions energy: -578.295 where: short stacking energy: -251.245 Base-Backbone interact. energy: -0.788 local terms energy: -242.607571 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -73.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -792.203140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.203140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.203140 (E_RNA) where: Base-Base interactions energy: -541.310 where: short stacking energy: -220.139 Base-Backbone interact. energy: -0.311 local terms energy: -250.582438 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -66.021 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: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -588.239244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.239244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.239244 (E_RNA) where: Base-Base interactions energy: -376.607 where: short stacking energy: -183.261 Base-Backbone interact. energy: 2.169 local terms energy: -213.800656 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -47.746 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: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -373.730519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.730519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.730519 (E_RNA) where: Base-Base interactions energy: -209.398 where: short stacking energy: -114.815 Base-Backbone interact. energy: -1.583 local terms energy: -162.749559 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -365.086851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.086851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.086851 (E_RNA) where: Base-Base interactions energy: -196.448 where: short stacking energy: -104.014 Base-Backbone interact. energy: 0.443 local terms energy: -169.081503 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -224.860491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.860491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.860491 (E_RNA) where: Base-Base interactions energy: -80.368 where: short stacking energy: -67.264 Base-Backbone interact. energy: -0.214 local terms energy: -144.277946 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: 3.431 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: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -967.160286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.160286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.160286 (E_RNA) where: Base-Base interactions energy: -673.161 where: short stacking energy: -286.540 Base-Backbone interact. energy: 0.801 local terms energy: -294.800236 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -61.368 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -91.013 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: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -978.444950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.444950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.444950 (E_RNA) where: Base-Base interactions energy: -681.340 where: short stacking energy: -293.912 Base-Backbone interact. energy: -0.576 local terms energy: -296.528415 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -96.285 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: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -877.384067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.384067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.384067 (E_RNA) where: Base-Base interactions energy: -605.405 where: short stacking energy: -255.596 Base-Backbone interact. energy: -1.168 local terms energy: -270.811351 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -78.175 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: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -832.701859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.701859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.701859 (E_RNA) where: Base-Base interactions energy: -561.481 where: short stacking energy: -260.080 Base-Backbone interact. energy: -0.600 local terms energy: -270.620308 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -82.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -836.502246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.502246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.502246 (E_RNA) where: Base-Base interactions energy: -565.745 where: short stacking energy: -248.300 Base-Backbone interact. energy: -2.541 local terms energy: -268.216602 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -79.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -774.213711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.213711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.213711 (E_RNA) where: Base-Base interactions energy: -533.493 where: short stacking energy: -221.512 Base-Backbone interact. energy: -1.573 local terms energy: -239.147150 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -72.356 Dist. restrs. and SS energy: 0.000 (S_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: 464 Temperature: 1.200000 Total energy: -580.502160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.502160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.502160 (E_RNA) where: Base-Base interactions energy: -361.819 where: short stacking energy: -165.019 Base-Backbone interact. energy: 0.470 local terms energy: -219.153748 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -38.800 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: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -409.066313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.066313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.066313 (E_RNA) where: Base-Base interactions energy: -235.135 where: short stacking energy: -115.968 Base-Backbone interact. energy: -1.763 local terms energy: -172.167981 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -364.102706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.102706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.102706 (E_RNA) where: Base-Base interactions energy: -190.002 where: short stacking energy: -107.724 Base-Backbone interact. energy: -3.096 local terms energy: -171.004040 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -13.604 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: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -202.260353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.260353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.260353 (E_RNA) where: Base-Base interactions energy: -67.146 where: short stacking energy: -54.284 Base-Backbone interact. energy: -1.489 local terms energy: -133.625326 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: 3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -976.118477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.118477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.118477 (E_RNA) where: Base-Base interactions energy: -664.205 where: short stacking energy: -275.321 Base-Backbone interact. energy: -1.045 local terms energy: -310.868415 where: bonds (distance) C4'-P energy: -58.780 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -91.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -974.000817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.000817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.000817 (E_RNA) where: Base-Base interactions energy: -681.135 where: short stacking energy: -297.911 Base-Backbone interact. energy: -0.029 local terms energy: -292.836560 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -96.765 Dist. restrs. and SS energy: 0.000 (S_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: 465 Temperature: 1.000000 Total energy: -870.663158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.663158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.663158 (E_RNA) where: Base-Base interactions energy: -614.387 where: short stacking energy: -252.821 Base-Backbone interact. energy: -0.967 local terms energy: -255.309384 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -76.335 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: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -851.772633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.772633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.772633 (E_RNA) where: Base-Base interactions energy: -574.417 where: short stacking energy: -254.820 Base-Backbone interact. energy: -0.403 local terms energy: -276.952291 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -86.632 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: 465 Temperature: 1.100000 Total energy: -812.450629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.450629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.450629 (E_RNA) where: Base-Base interactions energy: -551.618 where: short stacking energy: -250.351 Base-Backbone interact. energy: -0.354 local terms energy: -260.479519 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -71.068 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: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -743.042881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.042881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.042881 (E_RNA) where: Base-Base interactions energy: -523.111 where: short stacking energy: -197.136 Base-Backbone interact. energy: -0.584 local terms energy: -219.347532 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -56.254 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -574.522889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.522889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.522889 (E_RNA) where: Base-Base interactions energy: -375.695 where: short stacking energy: -159.684 Base-Backbone interact. energy: -1.113 local terms energy: -197.714421 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -38.230 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: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -395.955380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.955380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.955380 (E_RNA) where: Base-Base interactions energy: -211.343 where: short stacking energy: -118.722 Base-Backbone interact. energy: -2.967 local terms energy: -181.644896 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -17.694 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: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -352.574069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.574069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.574069 (E_RNA) where: Base-Base interactions energy: -188.074 where: short stacking energy: -104.549 Base-Backbone interact. energy: -1.094 local terms energy: -163.406617 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -12.831 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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -230.461478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.461478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.461478 (E_RNA) where: Base-Base interactions energy: -61.528 where: short stacking energy: -45.281 Base-Backbone interact. energy: -1.186 local terms energy: -167.747711 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -60.588 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: 11.235 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: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -979.857750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.857750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.857750 (E_RNA) where: Base-Base interactions energy: -668.392 where: short stacking energy: -286.591 Base-Backbone interact. energy: 0.169 local terms energy: -311.635100 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -62.349 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -88.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -965.634899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.634899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.634899 (E_RNA) where: Base-Base interactions energy: -663.603 where: short stacking energy: -284.622 Base-Backbone interact. energy: -0.639 local terms energy: -301.393472 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -60.943 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -96.404 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: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -887.678306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.678306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.678306 (E_RNA) where: Base-Base interactions energy: -602.538 where: short stacking energy: -255.856 Base-Backbone interact. energy: -1.002 local terms energy: -284.137645 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -84.957 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -834.300456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.300456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.300456 (E_RNA) where: Base-Base interactions energy: -578.771 where: short stacking energy: -263.694 Base-Backbone interact. energy: -0.179 local terms energy: -255.350631 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -76.270 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: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -789.485570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.485570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.485570 (E_RNA) where: Base-Base interactions energy: -546.835 where: short stacking energy: -225.944 Base-Backbone interact. energy: -0.937 local terms energy: -241.712722 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -61.017 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: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -798.379599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.379599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.379599 (E_RNA) where: Base-Base interactions energy: -549.986 where: short stacking energy: -247.603 Base-Backbone interact. energy: -0.231 local terms energy: -248.163143 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -73.125 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: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -587.157541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.157541 (E_RNA) where: Base-Base interactions energy: -358.563 where: short stacking energy: -158.208 Base-Backbone interact. energy: -1.367 local terms energy: -227.227315 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -39.649 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: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -364.995001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.995001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.995001 (E_RNA) where: Base-Base interactions energy: -195.123 where: short stacking energy: -97.492 Base-Backbone interact. energy: -0.456 local terms energy: -169.415680 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -12.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -362.728108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.728108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.728108 (E_RNA) where: Base-Base interactions energy: -202.811 where: short stacking energy: -114.552 Base-Backbone interact. energy: -0.651 local terms energy: -159.266457 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -223.027397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.027397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.027397 (E_RNA) where: Base-Base interactions energy: -80.867 where: short stacking energy: -79.948 Base-Backbone interact. energy: -0.571 local terms energy: -141.588694 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -7.447 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: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -993.204230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.204230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.204230 (E_RNA) where: Base-Base interactions energy: -698.316 where: short stacking energy: -301.884 Base-Backbone interact. energy: -0.229 local terms energy: -294.659091 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -97.987 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: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -975.923076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.923076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.923076 (E_RNA) where: Base-Base interactions energy: -680.043 where: short stacking energy: -301.753 Base-Backbone interact. energy: -1.582 local terms energy: -294.297506 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -95.339 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: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -878.787222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.787222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.787222 (E_RNA) where: Base-Base interactions energy: -598.464 where: short stacking energy: -252.982 Base-Backbone interact. energy: 0.300 local terms energy: -280.622524 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -83.892 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: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -844.356807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.356807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.356807 (E_RNA) where: Base-Base interactions energy: -568.887 where: short stacking energy: -252.075 Base-Backbone interact. energy: -1.255 local terms energy: -274.214945 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -77.240 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: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -812.294759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.294759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.294759 (E_RNA) where: Base-Base interactions energy: -558.474 where: short stacking energy: -231.450 Base-Backbone interact. energy: -1.534 local terms energy: -252.287134 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -818.243527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.243527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.243527 (E_RNA) where: Base-Base interactions energy: -557.728 where: short stacking energy: -251.504 Base-Backbone interact. energy: -0.241 local terms energy: -260.274226 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -74.116 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: 467 Temperature: 1.200000 Total energy: -576.206076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.206076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206076 (E_RNA) where: Base-Base interactions energy: -380.558 where: short stacking energy: -171.811 Base-Backbone interact. energy: -1.908 local terms energy: -193.739979 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -404.629575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.629575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.629575 (E_RNA) where: Base-Base interactions energy: -215.510 where: short stacking energy: -122.039 Base-Backbone interact. energy: -0.535 local terms energy: -188.585079 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -28.233 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: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -352.039879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.039879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.039879 (E_RNA) where: Base-Base interactions energy: -168.927 where: short stacking energy: -91.328 Base-Backbone interact. energy: -0.189 local terms energy: -182.923594 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -12.255 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: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -219.654839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.654839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.654839 (E_RNA) where: Base-Base interactions energy: -71.772 where: short stacking energy: -68.199 Base-Backbone interact. energy: 4.528 local terms energy: -152.410919 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: 3.211 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: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -988.582494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.582494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.582494 (E_RNA) where: Base-Base interactions energy: -685.497 where: short stacking energy: -297.440 Base-Backbone interact. energy: -0.402 local terms energy: -302.684180 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -95.270 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: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -960.590037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.590037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.590037 (E_RNA) where: Base-Base interactions energy: -669.803 where: short stacking energy: -295.891 Base-Backbone interact. energy: -0.156 local terms energy: -290.630911 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -94.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -890.481664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.481664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.481664 (E_RNA) where: Base-Base interactions energy: -605.396 where: short stacking energy: -261.757 Base-Backbone interact. energy: -1.114 local terms energy: -283.971744 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -84.796 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: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -836.565616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.565616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.565616 (E_RNA) where: Base-Base interactions energy: -561.779 where: short stacking energy: -253.039 Base-Backbone interact. energy: -2.094 local terms energy: -272.691792 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -74.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -808.567295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.567295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.567295 (E_RNA) where: Base-Base interactions energy: -547.888 where: short stacking energy: -216.302 Base-Backbone interact. energy: 0.635 local terms energy: -261.314537 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -61.910 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: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -815.124391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.124391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.124391 (E_RNA) where: Base-Base interactions energy: -565.511 where: short stacking energy: -249.477 Base-Backbone interact. energy: -0.930 local terms energy: -248.683572 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -75.481 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: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -578.471225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.471225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471225 (E_RNA) where: Base-Base interactions energy: -383.854 where: short stacking energy: -191.361 Base-Backbone interact. energy: -1.713 local terms energy: -192.904307 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -39.588 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -399.927253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.927253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.927253 (E_RNA) where: Base-Base interactions energy: -211.885 where: short stacking energy: -127.961 Base-Backbone interact. energy: -0.729 local terms energy: -187.313530 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -26.467 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -373.651190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.651190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.651190 (E_RNA) where: Base-Base interactions energy: -197.245 where: short stacking energy: -103.974 Base-Backbone interact. energy: -0.274 local terms energy: -176.132836 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -10.200 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: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -215.695046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.695046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.695046 (E_RNA) where: Base-Base interactions energy: -92.134 where: short stacking energy: -46.914 Base-Backbone interact. energy: -1.588 local terms energy: -121.973058 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: 18.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -992.180573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.180573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.180573 (E_RNA) where: Base-Base interactions energy: -686.331 where: short stacking energy: -294.184 Base-Backbone interact. energy: -0.758 local terms energy: -305.092210 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -46.643 tors. eta vs tors. theta energy: -94.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -962.967780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.967780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.967780 (E_RNA) where: Base-Base interactions energy: -675.045 where: short stacking energy: -291.676 Base-Backbone interact. energy: -0.309 local terms energy: -287.614163 where: bonds (distance) C4'-P energy: -56.403 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -93.951 Dist. restrs. and SS energy: 0.000 (S_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: 469 Temperature: 1.000000 Total energy: -879.700741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.700741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.700741 (E_RNA) where: Base-Base interactions energy: -600.174 where: short stacking energy: -247.438 Base-Backbone interact. energy: -0.282 local terms energy: -279.245202 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -61.479 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -82.422 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: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -843.273993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.273993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.273993 (E_RNA) where: Base-Base interactions energy: -581.988 where: short stacking energy: -244.899 Base-Backbone interact. energy: -0.660 local terms energy: -260.626101 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -74.538 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: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -803.803068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.803068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.803068 (E_RNA) where: Base-Base interactions energy: -556.790 where: short stacking energy: -213.784 Base-Backbone interact. energy: 0.551 local terms energy: -247.563554 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -65.120 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: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -813.420331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.420331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.420331 (E_RNA) where: Base-Base interactions energy: -560.553 where: short stacking energy: -238.772 Base-Backbone interact. energy: -0.314 local terms energy: -252.553135 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -76.372 Dist. restrs. and SS energy: 0.000 (S_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: -570.128307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.128307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.128307 (E_RNA) where: Base-Base interactions energy: -351.807 where: short stacking energy: -177.506 Base-Backbone interact. energy: -1.825 local terms energy: -216.496530 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.000 (S_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: 469 Temperature: 1.250000 Total energy: -426.307498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.307498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.307498 (E_RNA) where: Base-Base interactions energy: -252.619 where: short stacking energy: -120.697 Base-Backbone interact. energy: -2.008 local terms energy: -171.680216 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -22.165 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -395.678009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.678009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.678009 (E_RNA) where: Base-Base interactions energy: -227.147 where: short stacking energy: -119.370 Base-Backbone interact. energy: -0.793 local terms energy: -167.738076 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -12.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -251.771083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.771083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.771083 (E_RNA) where: Base-Base interactions energy: -89.373 where: short stacking energy: -78.222 Base-Backbone interact. energy: 0.266 local terms energy: -162.663869 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: 7.335 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: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -986.703150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.703150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.703150 (E_RNA) where: Base-Base interactions energy: -685.114 where: short stacking energy: -304.047 Base-Backbone interact. energy: -0.738 local terms energy: -300.851271 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -95.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -976.857889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.857889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.857889 (E_RNA) where: Base-Base interactions energy: -663.869 where: short stacking energy: -293.610 Base-Backbone interact. energy: 0.907 local terms energy: -313.895837 where: bonds (distance) C4'-P energy: -58.955 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -62.995 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -96.042 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: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -886.357439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.357439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.357439 (E_RNA) where: Base-Base interactions energy: -613.179 where: short stacking energy: -249.442 Base-Backbone interact. energy: -0.515 local terms energy: -272.663463 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -83.313 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: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -847.438614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.438614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.438614 (E_RNA) where: Base-Base interactions energy: -580.123 where: short stacking energy: -255.208 Base-Backbone interact. energy: 4.669 local terms energy: -271.984332 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -47.181 tors. eta vs tors. theta energy: -75.647 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: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -835.200153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.200153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.200153 (E_RNA) where: Base-Base interactions energy: -566.518 where: short stacking energy: -255.236 Base-Backbone interact. energy: 0.870 local terms energy: -269.551894 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -80.235 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: 470 Temperature: 1.150000 Total energy: -751.925022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.925022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.925022 (E_RNA) where: Base-Base interactions energy: -520.159 where: short stacking energy: -221.502 Base-Backbone interact. energy: -0.595 local terms energy: -231.171431 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -59.707 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: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -619.268894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.268894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.268894 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -184.891 Base-Backbone interact. energy: 2.792 local terms energy: -210.323995 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -52.268 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: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -386.164661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.164661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.164661 (E_RNA) where: Base-Base interactions energy: -207.483 where: short stacking energy: -119.713 Base-Backbone interact. energy: 3.338 local terms energy: -182.019198 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -17.489 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: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -336.215825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.215825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.215825 (E_RNA) where: Base-Base interactions energy: -166.625 where: short stacking energy: -86.711 Base-Backbone interact. energy: -1.284 local terms energy: -168.306936 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -3.747 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: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -218.452136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.452136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.452136 (E_RNA) where: Base-Base interactions energy: -81.680 where: short stacking energy: -69.196 Base-Backbone interact. energy: -0.198 local terms energy: -136.574197 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: 3.464 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: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -987.947643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.947643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.947643 (E_RNA) where: Base-Base interactions energy: -680.374 where: short stacking energy: -299.844 Base-Backbone interact. energy: -0.053 local terms energy: -307.520716 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -94.884 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: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -968.178326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.178326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.178326 (E_RNA) where: Base-Base interactions energy: -676.519 where: short stacking energy: -285.478 Base-Backbone interact. energy: -0.506 local terms energy: -291.152627 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -58.937 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -90.638 Dist. restrs. and SS energy: 0.000 (S_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: 471 Temperature: 1.000000 Total energy: -889.684653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.684653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.684653 (E_RNA) where: Base-Base interactions energy: -619.010 where: short stacking energy: -263.250 Base-Backbone interact. energy: -1.555 local terms energy: -269.120462 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -84.407 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: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -848.647906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.647906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.647906 (E_RNA) where: Base-Base interactions energy: -578.491 where: short stacking energy: -263.028 Base-Backbone interact. energy: -0.015 local terms energy: -270.141913 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -88.258 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -827.220400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.220400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.220400 (E_RNA) where: Base-Base interactions energy: -572.290 where: short stacking energy: -251.213 Base-Backbone interact. energy: -1.556 local terms energy: -253.374875 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -76.515 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: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -757.142446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.142446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.142446 (E_RNA) where: Base-Base interactions energy: -520.424 where: short stacking energy: -218.241 Base-Backbone interact. energy: -0.268 local terms energy: -236.449871 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -60.639 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: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -632.260997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.260997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.260997 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.196 local terms energy: -210.266288 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.180 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: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -405.064446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.064446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.064446 (E_RNA) where: Base-Base interactions energy: -230.888 where: short stacking energy: -119.891 Base-Backbone interact. energy: -0.812 local terms energy: -173.364435 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -29.017 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: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -345.084223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.084223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.084223 (E_RNA) where: Base-Base interactions energy: -182.999 where: short stacking energy: -94.934 Base-Backbone interact. energy: 1.743 local terms energy: -163.828245 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -205.736962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.736962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.736962 (E_RNA) where: Base-Base interactions energy: -81.606 where: short stacking energy: -67.596 Base-Backbone interact. energy: 1.412 local terms energy: -125.542915 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: 4.015 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: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -993.856627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.856627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.856627 (E_RNA) where: Base-Base interactions energy: -688.578 where: short stacking energy: -304.828 Base-Backbone interact. energy: -0.498 local terms energy: -304.780089 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -95.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -968.104173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.104173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.104173 (E_RNA) where: Base-Base interactions energy: -671.319 where: short stacking energy: -283.389 Base-Backbone interact. energy: -0.761 local terms energy: -296.023939 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -93.547 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: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -873.255809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.255809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.255809 (E_RNA) where: Base-Base interactions energy: -602.544 where: short stacking energy: -258.917 Base-Backbone interact. energy: -0.845 local terms energy: -269.866962 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -85.723 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: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -854.009931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.009931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.009931 (E_RNA) where: Base-Base interactions energy: -588.618 where: short stacking energy: -267.482 Base-Backbone interact. energy: 2.889 local terms energy: -268.281345 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -81.687 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: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -829.042860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.042860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.042860 (E_RNA) where: Base-Base interactions energy: -570.648 where: short stacking energy: -244.141 Base-Backbone interact. energy: -1.194 local terms energy: -257.201558 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -79.285 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: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -770.761168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.761168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.761168 (E_RNA) where: Base-Base interactions energy: -532.519 where: short stacking energy: -212.912 Base-Backbone interact. energy: 0.520 local terms energy: -238.761319 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -63.146 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: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -590.715761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.715761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.715761 (E_RNA) where: Base-Base interactions energy: -384.512 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.952 local terms energy: -205.252058 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -45.672 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: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -422.683640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.683640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.683640 (E_RNA) where: Base-Base interactions energy: -246.594 where: short stacking energy: -139.535 Base-Backbone interact. energy: -0.624 local terms energy: -175.465261 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -362.724586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.724586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.724586 (E_RNA) where: Base-Base interactions energy: -198.504 where: short stacking energy: -111.070 Base-Backbone interact. energy: 1.799 local terms energy: -166.019505 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -23.538 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: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -218.781779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.781779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.781779 (E_RNA) where: Base-Base interactions energy: -88.644 where: short stacking energy: -66.013 Base-Backbone interact. energy: 2.527 local terms energy: -132.664610 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: 5.386 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: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -977.458437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.458437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.458437 (E_RNA) where: Base-Base interactions energy: -681.885 where: short stacking energy: -311.886 Base-Backbone interact. energy: -0.143 local terms energy: -295.430381 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -92.780 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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -959.064772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.064772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.064772 (E_RNA) where: Base-Base interactions energy: -657.414 where: short stacking energy: -283.916 Base-Backbone interact. energy: -0.727 local terms energy: -300.924569 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -59.773 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -90.128 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: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -873.581588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.581588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.581588 (E_RNA) where: Base-Base interactions energy: -597.418 where: short stacking energy: -259.559 Base-Backbone interact. energy: -2.187 local terms energy: -273.976996 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -86.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -846.510049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.510049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.510049 (E_RNA) where: Base-Base interactions energy: -574.778 where: short stacking energy: -252.610 Base-Backbone interact. energy: -0.470 local terms energy: -271.261878 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -81.261 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: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -830.836317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.836317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.836317 (E_RNA) where: Base-Base interactions energy: -549.342 where: short stacking energy: -248.085 Base-Backbone interact. energy: 0.751 local terms energy: -282.245461 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -81.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -763.067496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.067496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.067496 (E_RNA) where: Base-Base interactions energy: -525.782 where: short stacking energy: -209.775 Base-Backbone interact. energy: -1.402 local terms energy: -235.883438 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -58.803 Dist. restrs. and SS energy: 0.000 (S_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: 473 Temperature: 1.200000 Total energy: -603.816864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.816864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.816864 (E_RNA) where: Base-Base interactions energy: -392.166 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.217 local terms energy: -211.433800 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -37.780 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: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -426.450929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.450929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.450929 (E_RNA) where: Base-Base interactions energy: -236.720 where: short stacking energy: -124.592 Base-Backbone interact. energy: -0.183 local terms energy: -189.548133 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -37.032 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: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -393.273057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.273057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.273057 (E_RNA) where: Base-Base interactions energy: -210.601 where: short stacking energy: -107.856 Base-Backbone interact. energy: -0.398 local terms energy: -182.273596 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -202.364101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.364101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.364101 (E_RNA) where: Base-Base interactions energy: -73.797 where: short stacking energy: -61.777 Base-Backbone interact. energy: 1.620 local terms energy: -130.187555 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: 10.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -987.417765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.417765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.417765 (E_RNA) where: Base-Base interactions energy: -689.573 where: short stacking energy: -304.085 Base-Backbone interact. energy: -0.653 local terms energy: -297.191111 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -95.716 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: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -949.879775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.879775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.879775 (E_RNA) where: Base-Base interactions energy: -652.894 where: short stacking energy: -287.494 Base-Backbone interact. energy: -1.347 local terms energy: -295.638826 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -64.852 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -93.390 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: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -892.104683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.104683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.104683 (E_RNA) where: Base-Base interactions energy: -617.959 where: short stacking energy: -273.451 Base-Backbone interact. energy: -1.475 local terms energy: -272.671376 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -85.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -851.368713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.368713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.368713 (E_RNA) where: Base-Base interactions energy: -588.364 where: short stacking energy: -249.406 Base-Backbone interact. energy: -0.189 local terms energy: -262.815726 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -79.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -842.436325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.436325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.436325 (E_RNA) where: Base-Base interactions energy: -570.102 where: short stacking energy: -248.871 Base-Backbone interact. energy: -0.217 local terms energy: -272.117000 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -81.966 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: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -740.051614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.051614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.051614 (E_RNA) where: Base-Base interactions energy: -509.992 where: short stacking energy: -190.429 Base-Backbone interact. energy: -1.409 local terms energy: -228.650523 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -58.070 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: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -634.386277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.386277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.386277 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -188.789 Base-Backbone interact. energy: -0.820 local terms energy: -202.498091 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -43.384 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: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -509.434821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.434821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.434821 (E_RNA) where: Base-Base interactions energy: -291.370 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.313 local terms energy: -217.751893 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -45.662 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: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -356.997547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.997547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.997547 (E_RNA) where: Base-Base interactions energy: -190.799 where: short stacking energy: -89.368 Base-Backbone interact. energy: -0.151 local terms energy: -166.047430 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -222.755658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.755658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.755658 (E_RNA) where: Base-Base interactions energy: -77.516 where: short stacking energy: -59.407 Base-Backbone interact. energy: -0.283 local terms energy: -144.956453 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: 0.704 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -988.271157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.271157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.271157 (E_RNA) where: Base-Base interactions energy: -681.853 where: short stacking energy: -298.436 Base-Backbone interact. energy: -0.006 local terms energy: -306.412710 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -92.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -954.219141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.219141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.219141 (E_RNA) where: Base-Base interactions energy: -663.089 where: short stacking energy: -290.278 Base-Backbone interact. energy: 1.073 local terms energy: -292.202815 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -93.043 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: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -889.387753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.387753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.387753 (E_RNA) where: Base-Base interactions energy: -616.579 where: short stacking energy: -260.573 Base-Backbone interact. energy: -0.946 local terms energy: -271.863164 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -86.874 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: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -871.383105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.383105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.383105 (E_RNA) where: Base-Base interactions energy: -592.426 where: short stacking energy: -277.447 Base-Backbone interact. energy: -1.143 local terms energy: -277.813786 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -85.267 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: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -871.488050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.488050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.488050 (E_RNA) where: Base-Base interactions energy: -595.496 where: short stacking energy: -264.687 Base-Backbone interact. energy: -0.667 local terms energy: -275.325218 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -85.499 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: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -730.425422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.425422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.425422 (E_RNA) where: Base-Base interactions energy: -522.881 where: short stacking energy: -221.283 Base-Backbone interact. energy: -0.890 local terms energy: -206.654357 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -64.390 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: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -617.614814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.614814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.614814 (E_RNA) where: Base-Base interactions energy: -394.943 where: short stacking energy: -192.143 Base-Backbone interact. energy: 0.519 local terms energy: -223.191436 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -51.381 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -517.217859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.217859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.217859 (E_RNA) where: Base-Base interactions energy: -321.317 where: short stacking energy: -148.304 Base-Backbone interact. energy: 0.057 local terms energy: -195.957623 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -321.727213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.727213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.727213 (E_RNA) where: Base-Base interactions energy: -166.329 where: short stacking energy: -95.916 Base-Backbone interact. energy: 1.994 local terms energy: -157.392745 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -13.090 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -220.145697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.145697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.145697 (E_RNA) where: Base-Base interactions energy: -91.623 where: short stacking energy: -52.719 Base-Backbone interact. energy: -0.849 local terms energy: -127.673516 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: 15.091 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -999.446737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.446737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.446737 (E_RNA) where: Base-Base interactions energy: -706.415 where: short stacking energy: -310.971 Base-Backbone interact. energy: -0.042 local terms energy: -292.989545 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -64.089 flat angles P-C4'-P energy: -45.106 tors. eta vs tors. theta energy: -92.640 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: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -981.503231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.503231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.503231 (E_RNA) where: Base-Base interactions energy: -684.905 where: short stacking energy: -305.163 Base-Backbone interact. energy: -0.563 local terms energy: -296.036049 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -95.737 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: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -876.390180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.390180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.390180 (E_RNA) where: Base-Base interactions energy: -603.763 where: short stacking energy: -262.041 Base-Backbone interact. energy: -1.453 local terms energy: -271.174048 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -61.660 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -83.038 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: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -856.977412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.977412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.977412 (E_RNA) where: Base-Base interactions energy: -583.160 where: short stacking energy: -261.957 Base-Backbone interact. energy: -0.191 local terms energy: -273.626235 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -82.812 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: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -854.836495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.836495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.836495 (E_RNA) where: Base-Base interactions energy: -580.887 where: short stacking energy: -262.988 Base-Backbone interact. energy: -0.496 local terms energy: -273.453466 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -80.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -730.839470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.839470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.839470 (E_RNA) where: Base-Base interactions energy: -506.661 where: short stacking energy: -206.143 Base-Backbone interact. energy: -0.471 local terms energy: -223.707652 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -51.254 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: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -625.343074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.343074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.343074 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -198.355 Base-Backbone interact. energy: -0.848 local terms energy: -205.419351 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -48.608 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: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -529.329903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.329903 (E_RNA) where: Base-Base interactions energy: -344.356 where: short stacking energy: -145.297 Base-Backbone interact. energy: 1.215 local terms energy: -186.189107 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -348.550263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.550263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.550263 (E_RNA) where: Base-Base interactions energy: -167.716 where: short stacking energy: -101.507 Base-Backbone interact. energy: -1.467 local terms energy: -179.367771 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -210.953375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.953375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.953375 (E_RNA) where: Base-Base interactions energy: -66.254 where: short stacking energy: -63.072 Base-Backbone interact. energy: 2.515 local terms energy: -147.214492 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: 11.396 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: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -999.555659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.555659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.555659 (E_RNA) where: Base-Base interactions energy: -693.193 where: short stacking energy: -298.183 Base-Backbone interact. energy: -0.295 local terms energy: -306.067123 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -63.384 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -97.695 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: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -969.613723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.613723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.613723 (E_RNA) where: Base-Base interactions energy: -675.890 where: short stacking energy: -288.106 Base-Backbone interact. energy: -0.004 local terms energy: -293.719088 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -90.141 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: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -879.384927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.384927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.384927 (E_RNA) where: Base-Base interactions energy: -612.835 where: short stacking energy: -266.249 Base-Backbone interact. energy: -1.968 local terms energy: -264.582182 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -85.096 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: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -884.584437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.584437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.584437 (E_RNA) where: Base-Base interactions energy: -617.336 where: short stacking energy: -272.724 Base-Backbone interact. energy: -0.122 local terms energy: -267.126627 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -82.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -840.252835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.252835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.252835 (E_RNA) where: Base-Base interactions energy: -572.474 where: short stacking energy: -247.867 Base-Backbone interact. energy: 0.307 local terms energy: -268.086371 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -79.957 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: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -748.056141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.056141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.056141 (E_RNA) where: Base-Base interactions energy: -530.881 where: short stacking energy: -200.761 Base-Backbone interact. energy: 0.057 local terms energy: -217.232077 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -55.735 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -590.778505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.778505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.778505 (E_RNA) where: Base-Base interactions energy: -371.197 where: short stacking energy: -160.086 Base-Backbone interact. energy: -1.010 local terms energy: -218.571304 where: bonds (distance) C4'-P energy: -54.631 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -42.200 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: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -568.640712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.640712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640712 (E_RNA) where: Base-Base interactions energy: -365.623 where: short stacking energy: -178.854 Base-Backbone interact. energy: -0.992 local terms energy: -202.026047 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -321.562248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.562248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.562248 (E_RNA) where: Base-Base interactions energy: -169.755 where: short stacking energy: -93.838 Base-Backbone interact. energy: 1.856 local terms energy: -153.662736 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -4.866 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: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -219.382738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.382738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.382738 (E_RNA) where: Base-Base interactions energy: -98.922 where: short stacking energy: -70.647 Base-Backbone interact. energy: -1.144 local terms energy: -119.317048 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: 2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1005.358965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.358965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.358965 (E_RNA) where: Base-Base interactions energy: -697.202 where: short stacking energy: -303.590 Base-Backbone interact. energy: -0.139 local terms energy: -308.017750 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -63.083 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -100.268 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: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -962.748702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.748702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.748702 (E_RNA) where: Base-Base interactions energy: -673.639 where: short stacking energy: -285.192 Base-Backbone interact. energy: 0.702 local terms energy: -289.811261 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -90.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -901.706140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.706140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.706140 (E_RNA) where: Base-Base interactions energy: -624.742 where: short stacking energy: -267.658 Base-Backbone interact. energy: -1.097 local terms energy: -275.867141 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -82.257 Dist. restrs. and SS energy: 0.000 (S_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: 478 Temperature: 1.050000 Total energy: -877.981175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.981175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.981175 (E_RNA) where: Base-Base interactions energy: -596.515 where: short stacking energy: -245.257 Base-Backbone interact. energy: -0.392 local terms energy: -281.073614 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -82.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -830.161198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.161198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.161198 (E_RNA) where: Base-Base interactions energy: -578.030 where: short stacking energy: -256.658 Base-Backbone interact. energy: -0.781 local terms energy: -251.350051 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -77.703 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: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -756.978259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.978259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.978259 (E_RNA) where: Base-Base interactions energy: -529.483 where: short stacking energy: -214.098 Base-Backbone interact. energy: -0.776 local terms energy: -226.719304 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -546.853020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.853020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.853020 (E_RNA) where: Base-Base interactions energy: -328.133 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.769 local terms energy: -217.951263 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -47.880 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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -455.776127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.776127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.776127 (E_RNA) where: Base-Base interactions energy: -283.144 where: short stacking energy: -124.365 Base-Backbone interact. energy: 0.030 local terms energy: -172.662476 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -224.701763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.701763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.701763 (E_RNA) where: Base-Base interactions energy: -76.168 where: short stacking energy: -63.663 Base-Backbone interact. energy: -0.734 local terms energy: -147.799003 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -4.828 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -232.232861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.232861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.232861 (E_RNA) where: Base-Base interactions energy: -85.982 where: short stacking energy: -67.926 Base-Backbone interact. energy: -0.624 local terms energy: -145.627471 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -2.152 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: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1003.785763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.785763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.785763 (E_RNA) where: Base-Base interactions energy: -698.159 where: short stacking energy: -298.093 Base-Backbone interact. energy: -0.161 local terms energy: -305.465691 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -46.065 tors. eta vs tors. theta energy: -95.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -975.884280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.884280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.884280 (E_RNA) where: Base-Base interactions energy: -671.230 where: short stacking energy: -294.356 Base-Backbone interact. energy: -0.906 local terms energy: -303.748161 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -99.300 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: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -915.674101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.674101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.674101 (E_RNA) where: Base-Base interactions energy: -630.715 where: short stacking energy: -277.883 Base-Backbone interact. energy: -1.556 local terms energy: -283.403780 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -61.991 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -84.802 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -867.862148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.862148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.862148 (E_RNA) where: Base-Base interactions energy: -596.834 where: short stacking energy: -256.809 Base-Backbone interact. energy: -0.751 local terms energy: -270.276883 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -80.142 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: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -828.550798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.550798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.550798 (E_RNA) where: Base-Base interactions energy: -561.776 where: short stacking energy: -240.750 Base-Backbone interact. energy: -1.053 local terms energy: -265.721594 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -776.022106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.022106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.022106 (E_RNA) where: Base-Base interactions energy: -531.260 where: short stacking energy: -231.533 Base-Backbone interact. energy: -0.632 local terms energy: -244.129690 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -63.416 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: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -539.602370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.602370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.602370 (E_RNA) where: Base-Base interactions energy: -344.071 where: short stacking energy: -173.937 Base-Backbone interact. energy: -1.136 local terms energy: -194.394924 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -40.441 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: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -390.689204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.689204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.689204 (E_RNA) where: Base-Base interactions energy: -238.964 where: short stacking energy: -103.711 Base-Backbone interact. energy: 0.102 local terms energy: -151.827049 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -6.202 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: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -240.569503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.569503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.569503 (E_RNA) where: Base-Base interactions energy: -85.486 where: short stacking energy: -70.223 Base-Backbone interact. energy: 1.546 local terms energy: -156.629726 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -7.017 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: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -208.324497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.324497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.324497 (E_RNA) where: Base-Base interactions energy: -75.421 where: short stacking energy: -42.958 Base-Backbone interact. energy: 0.817 local terms energy: -133.720469 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: 9.241 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: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -980.346730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.346730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.346730 (E_RNA) where: Base-Base interactions energy: -663.589 where: short stacking energy: -294.688 Base-Backbone interact. energy: -0.318 local terms energy: -316.440116 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -50.518 tors. eta vs tors. theta energy: -93.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -991.915989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.915989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.915989 (E_RNA) where: Base-Base interactions energy: -689.237 where: short stacking energy: -288.719 Base-Backbone interact. energy: -0.002 local terms energy: -302.676832 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -95.674 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: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -960.149428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.149428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.149428 (E_RNA) where: Base-Base interactions energy: -674.857 where: short stacking energy: -297.380 Base-Backbone interact. energy: -0.691 local terms energy: -284.601290 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -59.915 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -95.379 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: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -865.518359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.518359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.518359 (E_RNA) where: Base-Base interactions energy: -596.597 where: short stacking energy: -251.773 Base-Backbone interact. energy: -1.320 local terms energy: -267.601361 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -81.314 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -798.577589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.577589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.577589 (E_RNA) where: Base-Base interactions energy: -559.860 where: short stacking energy: -246.355 Base-Backbone interact. energy: -1.452 local terms energy: -237.265642 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -70.265 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: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -749.650953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.650953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.650953 (E_RNA) where: Base-Base interactions energy: -500.085 where: short stacking energy: -203.090 Base-Backbone interact. energy: -0.903 local terms energy: -248.663707 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -58.864 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -525.528540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.528540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.528540 (E_RNA) where: Base-Base interactions energy: -326.167 where: short stacking energy: -160.110 Base-Backbone interact. energy: 1.665 local terms energy: -201.026500 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -296.617378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.617378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.617378 (E_RNA) where: Base-Base interactions energy: -143.023 where: short stacking energy: -100.016 Base-Backbone interact. energy: -2.094 local terms energy: -151.500811 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -5.242 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: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -227.420606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.420606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.420606 (E_RNA) where: Base-Base interactions energy: -70.901 where: short stacking energy: -59.256 Base-Backbone interact. energy: -2.779 local terms energy: -153.740383 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: 3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -229.874244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.874244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.874244 (E_RNA) where: Base-Base interactions energy: -63.780 where: short stacking energy: -59.973 Base-Backbone interact. energy: -0.320 local terms energy: -165.774732 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -1.782 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: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -972.580025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.580025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.580025 (E_RNA) where: Base-Base interactions energy: -675.209 where: short stacking energy: -284.475 Base-Backbone interact. energy: -0.048 local terms energy: -297.323775 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -95.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -969.110726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.110726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.110726 (E_RNA) where: Base-Base interactions energy: -675.518 where: short stacking energy: -290.397 Base-Backbone interact. energy: -0.149 local terms energy: -293.443990 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -60.682 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -91.492 Dist. restrs. and SS energy: 0.000 (S_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: 481 Temperature: 1.000000 Total energy: -966.677124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.677124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.677124 (E_RNA) where: Base-Base interactions energy: -675.178 where: short stacking energy: -281.848 Base-Backbone interact. energy: -0.630 local terms energy: -290.868774 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -91.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -860.917729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.917729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.917729 (E_RNA) where: Base-Base interactions energy: -603.799 where: short stacking energy: -260.934 Base-Backbone interact. energy: -0.544 local terms energy: -256.574047 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -81.503 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: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -794.766693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.766693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.766693 (E_RNA) where: Base-Base interactions energy: -542.889 where: short stacking energy: -234.713 Base-Backbone interact. energy: -1.727 local terms energy: -250.150460 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -69.915 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: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -741.491637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.491637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.491637 (E_RNA) where: Base-Base interactions energy: -503.252 where: short stacking energy: -206.778 Base-Backbone interact. energy: -1.181 local terms energy: -237.058933 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -58.476 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: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -538.788672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.788672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.788672 (E_RNA) where: Base-Base interactions energy: -341.330 where: short stacking energy: -166.294 Base-Backbone interact. energy: 0.399 local terms energy: -197.857775 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -43.654 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: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -268.996122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.996122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.996122 (E_RNA) where: Base-Base interactions energy: -105.672 where: short stacking energy: -77.597 Base-Backbone interact. energy: -0.408 local terms energy: -162.915814 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -6.300 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: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -241.290197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.290197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.290197 (E_RNA) where: Base-Base interactions energy: -86.654 where: short stacking energy: -79.612 Base-Backbone interact. energy: 1.505 local terms energy: -156.141710 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: 2.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -228.079570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.079570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.079570 (E_RNA) where: Base-Base interactions energy: -71.929 where: short stacking energy: -58.463 Base-Backbone interact. energy: -0.427 local terms energy: -155.723909 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: 0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -990.570810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.570810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.570810 (E_RNA) where: Base-Base interactions energy: -672.303 where: short stacking energy: -299.472 Base-Backbone interact. energy: -0.052 local terms energy: -318.215439 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -64.149 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -94.076 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: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -972.798421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.798421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.798421 (E_RNA) where: Base-Base interactions energy: -670.193 where: short stacking energy: -300.310 Base-Backbone interact. energy: -0.010 local terms energy: -302.595264 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -48.628 tors. eta vs tors. theta energy: -96.463 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: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -967.492819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.492819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.492819 (E_RNA) where: Base-Base interactions energy: -672.776 where: short stacking energy: -289.651 Base-Backbone interact. energy: -0.105 local terms energy: -294.611191 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -89.941 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: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -848.555168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.555168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.555168 (E_RNA) where: Base-Base interactions energy: -578.728 where: short stacking energy: -249.480 Base-Backbone interact. energy: -2.806 local terms energy: -267.020786 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -83.037 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -808.917806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.917806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.917806 (E_RNA) where: Base-Base interactions energy: -534.154 where: short stacking energy: -245.236 Base-Backbone interact. energy: -1.141 local terms energy: -273.623143 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -75.611 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: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -759.438129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.438129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.438129 (E_RNA) where: Base-Base interactions energy: -539.249 where: short stacking energy: -212.356 Base-Backbone interact. energy: 2.605 local terms energy: -222.794024 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -606.306585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.306585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.306585 (E_RNA) where: Base-Base interactions energy: -391.402 where: short stacking energy: -189.281 Base-Backbone interact. energy: 0.395 local terms energy: -215.299539 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -55.025 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: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -262.988661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.988661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.988661 (E_RNA) where: Base-Base interactions energy: -106.397 where: short stacking energy: -67.968 Base-Backbone interact. energy: -0.058 local terms energy: -156.533829 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: 7.223 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: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -225.065912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.065912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.065912 (E_RNA) where: Base-Base interactions energy: -67.615 where: short stacking energy: -66.784 Base-Backbone interact. energy: 0.389 local terms energy: -157.840376 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -4.238 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: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -261.047425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.047425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.047425 (E_RNA) where: Base-Base interactions energy: -120.477 where: short stacking energy: -67.143 Base-Backbone interact. energy: -1.959 local terms energy: -138.611597 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: 5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -979.880834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.880834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.880834 (E_RNA) where: Base-Base interactions energy: -684.974 where: short stacking energy: -294.988 Base-Backbone interact. energy: -0.174 local terms energy: -294.733284 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -88.452 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: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -979.273374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.273374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.273374 (E_RNA) where: Base-Base interactions energy: -676.726 where: short stacking energy: -290.627 Base-Backbone interact. energy: -0.471 local terms energy: -302.076860 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -93.377 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: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -946.733678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.733678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.733678 (E_RNA) where: Base-Base interactions energy: -644.942 where: short stacking energy: -271.198 Base-Backbone interact. energy: -0.621 local terms energy: -301.171206 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -94.984 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: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -846.926869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.926869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.926869 (E_RNA) where: Base-Base interactions energy: -573.412 where: short stacking energy: -243.137 Base-Backbone interact. energy: -0.875 local terms energy: -272.640139 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -75.384 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: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -813.701214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.701214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.701214 (E_RNA) where: Base-Base interactions energy: -538.209 where: short stacking energy: -239.688 Base-Backbone interact. energy: -0.142 local terms energy: -275.350846 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -63.559 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -82.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -760.187614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.187614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.187614 (E_RNA) where: Base-Base interactions energy: -534.119 where: short stacking energy: -224.355 Base-Backbone interact. energy: 4.102 local terms energy: -230.171142 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -616.985575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.985575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.985575 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -175.654 Base-Backbone interact. energy: -2.422 local terms energy: -223.354362 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -46.494 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: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -254.486613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.486613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.486613 (E_RNA) where: Base-Base interactions energy: -95.820 where: short stacking energy: -78.989 Base-Backbone interact. energy: 2.764 local terms energy: -161.430406 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -9.320 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: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -264.499008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.499008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.499008 (E_RNA) where: Base-Base interactions energy: -112.601 where: short stacking energy: -63.570 Base-Backbone interact. energy: -0.809 local terms energy: -151.089629 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: 7.304 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: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -204.681516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.681516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.681516 (E_RNA) where: Base-Base interactions energy: -55.436 where: short stacking energy: -53.108 Base-Backbone interact. energy: 1.428 local terms energy: -150.673418 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -1.147 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: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -990.160683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.160683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.160683 (E_RNA) where: Base-Base interactions energy: -682.490 where: short stacking energy: -295.985 Base-Backbone interact. energy: -0.977 local terms energy: -306.694063 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -65.608 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -92.467 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: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -987.059279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.059279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.059279 (E_RNA) where: Base-Base interactions energy: -681.993 where: short stacking energy: -295.593 Base-Backbone interact. energy: -0.286 local terms energy: -304.779810 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -47.486 tors. eta vs tors. theta energy: -95.751 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: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -947.661653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.661653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.661653 (E_RNA) where: Base-Base interactions energy: -661.016 where: short stacking energy: -281.442 Base-Backbone interact. energy: -0.760 local terms energy: -285.885532 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -95.387 Dist. restrs. and SS energy: 0.000 (S_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: 484 Temperature: 1.050000 Total energy: -881.555931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.555931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.555931 (E_RNA) where: Base-Base interactions energy: -608.584 where: short stacking energy: -263.968 Base-Backbone interact. energy: -0.620 local terms energy: -272.352097 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -81.737 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: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -799.762516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.762516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.762516 (E_RNA) where: Base-Base interactions energy: -538.205 where: short stacking energy: -239.204 Base-Backbone interact. energy: -1.108 local terms energy: -260.449135 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -73.871 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: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -774.963801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.963801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.963801 (E_RNA) where: Base-Base interactions energy: -541.404 where: short stacking energy: -209.235 Base-Backbone interact. energy: -1.495 local terms energy: -232.064539 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -625.195437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.195437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.195437 (E_RNA) where: Base-Base interactions energy: -405.773 where: short stacking energy: -175.821 Base-Backbone interact. energy: -0.202 local terms energy: -219.220659 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -251.666126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.666126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.666126 (E_RNA) where: Base-Base interactions energy: -79.905 where: short stacking energy: -78.827 Base-Backbone interact. energy: -1.074 local terms energy: -170.686757 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -19.245 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: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -245.843931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.843931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.843931 (E_RNA) where: Base-Base interactions energy: -76.595 where: short stacking energy: -59.589 Base-Backbone interact. energy: -1.111 local terms energy: -168.138245 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -1.379 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: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -226.933699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.933699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.933699 (E_RNA) where: Base-Base interactions energy: -70.168 where: short stacking energy: -57.884 Base-Backbone interact. energy: -1.182 local terms energy: -155.583833 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -983.395067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.395067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.395067 (E_RNA) where: Base-Base interactions energy: -681.537 where: short stacking energy: -291.341 Base-Backbone interact. energy: -0.903 local terms energy: -300.954801 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -93.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -993.188948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.188948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.188948 (E_RNA) where: Base-Base interactions energy: -686.173 where: short stacking energy: -299.096 Base-Backbone interact. energy: -0.053 local terms energy: -306.963625 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -65.241 flat angles P-C4'-P energy: -49.152 tors. eta vs tors. theta energy: -95.502 Dist. restrs. and SS energy: 0.000 (S_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: 485 Temperature: 1.000000 Total energy: -949.226309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.226309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.226309 (E_RNA) where: Base-Base interactions energy: -670.520 where: short stacking energy: -289.096 Base-Backbone interact. energy: -0.067 local terms energy: -278.638959 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -88.514 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: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -870.971296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.971296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.971296 (E_RNA) where: Base-Base interactions energy: -602.704 where: short stacking energy: -245.027 Base-Backbone interact. energy: -0.160 local terms energy: -268.107249 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -60.202 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -80.090 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: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -800.912760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.912760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.912760 (E_RNA) where: Base-Base interactions energy: -560.699 where: short stacking energy: -242.985 Base-Backbone interact. energy: -0.355 local terms energy: -239.858672 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -70.030 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: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -748.124273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.124273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.124273 (E_RNA) where: Base-Base interactions energy: -514.813 where: short stacking energy: -207.533 Base-Backbone interact. energy: -0.884 local terms energy: -232.427352 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -56.630 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: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -664.233418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.233418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.233418 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -201.699 Base-Backbone interact. energy: 0.444 local terms energy: -234.222561 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -62.734 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -258.067145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.067145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.067145 (E_RNA) where: Base-Base interactions energy: -125.463 where: short stacking energy: -89.664 Base-Backbone interact. energy: -2.496 local terms energy: -130.108378 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: 6.138 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: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -236.095854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.095854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.095854 (E_RNA) where: Base-Base interactions energy: -86.977 where: short stacking energy: -81.683 Base-Backbone interact. energy: -0.812 local terms energy: -148.307746 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -5.245 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: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -210.749573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.749573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.749573 (E_RNA) where: Base-Base interactions energy: -61.005 where: short stacking energy: -61.005 Base-Backbone interact. energy: -0.941 local terms energy: -148.803469 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -997.995112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.995112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.995112 (E_RNA) where: Base-Base interactions energy: -693.986 where: short stacking energy: -300.334 Base-Backbone interact. energy: -0.050 local terms energy: -303.959533 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -63.277 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -95.503 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: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -969.681408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.681408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.681408 (E_RNA) where: Base-Base interactions energy: -689.179 where: short stacking energy: -292.820 Base-Backbone interact. energy: -0.205 local terms energy: -280.297508 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -87.219 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: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -963.771131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.771131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.771131 (E_RNA) where: Base-Base interactions energy: -668.979 where: short stacking energy: -276.101 Base-Backbone interact. energy: -0.663 local terms energy: -294.128908 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -59.155 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -91.443 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: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -878.358227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.358227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.358227 (E_RNA) where: Base-Base interactions energy: -606.503 where: short stacking energy: -265.274 Base-Backbone interact. energy: -1.366 local terms energy: -270.489192 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -77.849 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: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -769.405524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.405524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.405524 (E_RNA) where: Base-Base interactions energy: -519.154 where: short stacking energy: -227.169 Base-Backbone interact. energy: -0.102 local terms energy: -250.149448 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -73.614 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: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -780.609070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.609070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.609070 (E_RNA) where: Base-Base interactions energy: -554.108 where: short stacking energy: -217.537 Base-Backbone interact. energy: 2.428 local terms energy: -228.928574 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: 0.000 (S_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: 486 Temperature: 1.200000 Total energy: -654.316127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.316127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.316127 (E_RNA) where: Base-Base interactions energy: -425.900 where: short stacking energy: -203.512 Base-Backbone interact. energy: -0.881 local terms energy: -227.535650 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -53.036 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: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -259.809133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.809133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.809133 (E_RNA) where: Base-Base interactions energy: -106.949 where: short stacking energy: -73.493 Base-Backbone interact. energy: 1.790 local terms energy: -154.650047 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: 5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -235.230771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.230771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.230771 (E_RNA) where: Base-Base interactions energy: -77.331 where: short stacking energy: -69.602 Base-Backbone interact. energy: 0.107 local terms energy: -158.005917 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: 0.406 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: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -233.989874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.989874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.989874 (E_RNA) where: Base-Base interactions energy: -90.798 where: short stacking energy: -76.919 Base-Backbone interact. energy: -0.905 local terms energy: -142.286523 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: 0.614 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: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -994.537601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.537601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.537601 (E_RNA) where: Base-Base interactions energy: -692.461 where: short stacking energy: -306.199 Base-Backbone interact. energy: -0.009 local terms energy: -302.066932 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -96.238 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: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -955.205331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.205331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.205331 (E_RNA) where: Base-Base interactions energy: -667.884 where: short stacking energy: -284.634 Base-Backbone interact. energy: -0.331 local terms energy: -286.990692 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -88.543 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: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -963.359640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.359640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.359640 (E_RNA) where: Base-Base interactions energy: -676.195 where: short stacking energy: -293.147 Base-Backbone interact. energy: -0.350 local terms energy: -286.814865 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -92.153 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: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -863.546806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.546806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.546806 (E_RNA) where: Base-Base interactions energy: -587.348 where: short stacking energy: -240.390 Base-Backbone interact. energy: -0.414 local terms energy: -275.784938 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -63.521 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -79.587 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: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -793.538682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.538682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.538682 (E_RNA) where: Base-Base interactions energy: -540.788 where: short stacking energy: -230.195 Base-Backbone interact. energy: -0.394 local terms energy: -252.356769 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -43.793 tors. eta vs tors. theta energy: -69.826 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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -752.100536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.100536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.100536 (E_RNA) where: Base-Base interactions energy: -512.886 where: short stacking energy: -204.101 Base-Backbone interact. energy: -0.846 local terms energy: -238.368344 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -55.019 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -635.203120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.203120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.203120 (E_RNA) where: Base-Base interactions energy: -414.010 where: short stacking energy: -189.721 Base-Backbone interact. energy: 0.413 local terms energy: -221.606277 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -51.192 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -259.926256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.926256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.926256 (E_RNA) where: Base-Base interactions energy: -98.526 where: short stacking energy: -85.323 Base-Backbone interact. energy: -0.140 local terms energy: -161.260614 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -6.106 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: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -239.782118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.782118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.782118 (E_RNA) where: Base-Base interactions energy: -70.981 where: short stacking energy: -53.371 Base-Backbone interact. energy: 0.238 local terms energy: -169.039666 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -3.290 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: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -226.481016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.481016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.481016 (E_RNA) where: Base-Base interactions energy: -69.978 where: short stacking energy: -53.849 Base-Backbone interact. energy: -0.350 local terms energy: -156.153521 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -992.190662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.190662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.190662 (E_RNA) where: Base-Base interactions energy: -687.363 where: short stacking energy: -298.662 Base-Backbone interact. energy: -0.022 local terms energy: -304.805681 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -94.941 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: 488 Temperature: 0.950000 Total energy: -965.001717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.001717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.001717 (E_RNA) where: Base-Base interactions energy: -677.988 where: short stacking energy: -288.072 Base-Backbone interact. energy: -0.243 local terms energy: -286.771065 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -90.551 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: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -953.904380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.904380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.904380 (E_RNA) where: Base-Base interactions energy: -677.343 where: short stacking energy: -283.920 Base-Backbone interact. energy: -0.609 local terms energy: -275.952582 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -92.850 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: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -853.767565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.767565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.767565 (E_RNA) where: Base-Base interactions energy: -583.724 where: short stacking energy: -249.834 Base-Backbone interact. energy: -0.451 local terms energy: -269.592240 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -79.441 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: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -769.435829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.435829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.435829 (E_RNA) where: Base-Base interactions energy: -529.193 where: short stacking energy: -223.075 Base-Backbone interact. energy: -1.241 local terms energy: -239.001237 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: 0.000 (S_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: 488 Temperature: 1.150000 Total energy: -785.286921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.286921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.286921 (E_RNA) where: Base-Base interactions energy: -548.976 where: short stacking energy: -235.187 Base-Backbone interact. energy: -1.520 local terms energy: -234.791271 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -69.620 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: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -643.788427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.788427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.788427 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -175.998 Base-Backbone interact. energy: 0.836 local terms energy: -221.367499 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -43.282 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -238.635514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.635514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.635514 (E_RNA) where: Base-Base interactions energy: -95.182 where: short stacking energy: -87.944 Base-Backbone interact. energy: 1.827 local terms energy: -145.280425 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -4.416 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: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -257.863014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.863014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.863014 (E_RNA) where: Base-Base interactions energy: -122.957 where: short stacking energy: -76.231 Base-Backbone interact. energy: 1.045 local terms energy: -135.950558 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: 4.267 tors. eta vs tors. theta energy: -3.217 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: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -222.175880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.175880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.175880 (E_RNA) where: Base-Base interactions energy: -71.788 where: short stacking energy: -69.794 Base-Backbone interact. energy: -0.867 local terms energy: -149.521662 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -994.350096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.350096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.350096 (E_RNA) where: Base-Base interactions energy: -695.812 where: short stacking energy: -309.305 Base-Backbone interact. energy: -0.081 local terms energy: -298.457460 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -96.045 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: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -954.890506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.890506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.890506 (E_RNA) where: Base-Base interactions energy: -666.381 where: short stacking energy: -288.254 Base-Backbone interact. energy: -0.285 local terms energy: -288.225245 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -94.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -954.116131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.116131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.116131 (E_RNA) where: Base-Base interactions energy: -669.683 where: short stacking energy: -287.584 Base-Backbone interact. energy: 1.717 local terms energy: -286.150052 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -94.290 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: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -860.706750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.706750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.706750 (E_RNA) where: Base-Base interactions energy: -595.186 where: short stacking energy: -254.480 Base-Backbone interact. energy: -2.004 local terms energy: -263.515956 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -80.296 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: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -770.709886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.709886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.709886 (E_RNA) where: Base-Base interactions energy: -553.030 where: short stacking energy: -213.797 Base-Backbone interact. energy: -0.895 local terms energy: -216.784868 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -55.418 Dist. restrs. and SS energy: 0.000 (S_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: 489 Temperature: 1.150000 Total energy: -809.343826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.343826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.343826 (E_RNA) where: Base-Base interactions energy: -559.985 where: short stacking energy: -253.322 Base-Backbone interact. energy: -0.664 local terms energy: -248.694826 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -76.540 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: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -647.779891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.779891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.779891 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -206.903 Base-Backbone interact. energy: -0.290 local terms energy: -209.735632 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -50.854 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: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -246.734420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.734420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.734420 (E_RNA) where: Base-Base interactions energy: -81.311 where: short stacking energy: -74.852 Base-Backbone interact. energy: 0.360 local terms energy: -165.783611 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -234.730929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.730929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.730929 (E_RNA) where: Base-Base interactions energy: -84.785 where: short stacking energy: -77.746 Base-Backbone interact. energy: 0.560 local terms energy: -150.506395 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: 1.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -216.571432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.571432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.571432 (E_RNA) where: Base-Base interactions energy: -68.421 where: short stacking energy: -57.043 Base-Backbone interact. energy: -1.650 local terms energy: -146.500209 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: 9.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -990.279529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.279529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.279529 (E_RNA) where: Base-Base interactions energy: -681.670 where: short stacking energy: -289.512 Base-Backbone interact. energy: 1.156 local terms energy: -309.765322 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -47.825 tors. eta vs tors. theta energy: -96.792 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: 490 Temperature: 0.950000 Total energy: -961.121852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.121852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.121852 (E_RNA) where: Base-Base interactions energy: -673.919 where: short stacking energy: -292.329 Base-Backbone interact. energy: 0.171 local terms energy: -287.373820 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -91.137 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: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -949.194093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.194093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.194093 (E_RNA) where: Base-Base interactions energy: -656.270 where: short stacking energy: -276.381 Base-Backbone interact. energy: -0.109 local terms energy: -292.815197 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -94.911 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: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -855.451124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.451124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.451124 (E_RNA) where: Base-Base interactions energy: -587.247 where: short stacking energy: -255.812 Base-Backbone interact. energy: -0.276 local terms energy: -267.927993 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -82.435 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: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -829.949929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.949929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.949929 (E_RNA) where: Base-Base interactions energy: -569.142 where: short stacking energy: -259.847 Base-Backbone interact. energy: -0.855 local terms energy: -259.953374 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -78.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -759.887749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.887749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.887749 (E_RNA) where: Base-Base interactions energy: -523.593 where: short stacking energy: -210.485 Base-Backbone interact. energy: -0.273 local terms energy: -236.021978 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -64.955 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: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -662.564890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.564890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.564890 (E_RNA) where: Base-Base interactions energy: -449.234 where: short stacking energy: -195.211 Base-Backbone interact. energy: -0.551 local terms energy: -212.779513 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -55.003 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: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -269.440493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.440493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.440493 (E_RNA) where: Base-Base interactions energy: -96.684 where: short stacking energy: -85.655 Base-Backbone interact. energy: 1.607 local terms energy: -174.364197 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -275.154402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.154402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.154402 (E_RNA) where: Base-Base interactions energy: -98.112 where: short stacking energy: -96.882 Base-Backbone interact. energy: 0.076 local terms energy: -177.117990 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -4.937 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: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -215.531108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.531108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.531108 (E_RNA) where: Base-Base interactions energy: -89.839 where: short stacking energy: -59.765 Base-Backbone interact. energy: -1.235 local terms energy: -124.456672 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: 6.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1003.118546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.118546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.118546 (E_RNA) where: Base-Base interactions energy: -706.995 where: short stacking energy: -298.179 Base-Backbone interact. energy: -0.217 local terms energy: -295.906342 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -64.274 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -94.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -960.847256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.847256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.847256 (E_RNA) where: Base-Base interactions energy: -669.235 where: short stacking energy: -277.894 Base-Backbone interact. energy: -0.591 local terms energy: -291.020754 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -90.996 Dist. restrs. and SS energy: 0.000 (S_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: 491 Temperature: 1.000000 Total energy: -939.056062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.056062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.056062 (E_RNA) where: Base-Base interactions energy: -655.558 where: short stacking energy: -288.898 Base-Backbone interact. energy: -0.786 local terms energy: -282.711602 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -93.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -857.578654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.578654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.578654 (E_RNA) where: Base-Base interactions energy: -582.681 where: short stacking energy: -256.486 Base-Backbone interact. energy: -0.485 local terms energy: -274.412056 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -82.994 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: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -831.158739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.158739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.158739 (E_RNA) where: Base-Base interactions energy: -573.747 where: short stacking energy: -249.371 Base-Backbone interact. energy: -0.243 local terms energy: -257.169048 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -80.578 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: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -751.551419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.551419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.551419 (E_RNA) where: Base-Base interactions energy: -531.728 where: short stacking energy: -220.606 Base-Backbone interact. energy: 1.681 local terms energy: -221.504061 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -55.529 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: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -640.661654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.661654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.661654 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -189.554 Base-Backbone interact. energy: -2.236 local terms energy: -222.585527 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -327.215762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.215762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.215762 (E_RNA) where: Base-Base interactions energy: -157.945 where: short stacking energy: -112.573 Base-Backbone interact. energy: -3.983 local terms energy: -165.287785 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -19.544 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: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -239.449176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.449176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.449176 (E_RNA) where: Base-Base interactions energy: -81.577 where: short stacking energy: -62.953 Base-Backbone interact. energy: -0.691 local terms energy: -157.180433 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: 0.157 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: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -231.802435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.802435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.802435 (E_RNA) where: Base-Base interactions energy: -75.668 where: short stacking energy: -71.714 Base-Backbone interact. energy: 0.821 local terms energy: -156.954679 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -983.643638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.643638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.643638 (E_RNA) where: Base-Base interactions energy: -685.161 where: short stacking energy: -292.728 Base-Backbone interact. energy: -0.120 local terms energy: -298.362096 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -64.239 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -93.647 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: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -979.608739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.608739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.608739 (E_RNA) where: Base-Base interactions energy: -694.766 where: short stacking energy: -300.545 Base-Backbone interact. energy: -0.337 local terms energy: -284.505447 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -60.929 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -93.340 Dist. restrs. and SS energy: 0.000 (S_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: 492 Temperature: 1.000000 Total energy: -946.778530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.778530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.778530 (E_RNA) where: Base-Base interactions energy: -656.110 where: short stacking energy: -293.068 Base-Backbone interact. energy: -0.333 local terms energy: -290.335720 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -94.743 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: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -886.615166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.615166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.615166 (E_RNA) where: Base-Base interactions energy: -611.165 where: short stacking energy: -282.244 Base-Backbone interact. energy: -1.091 local terms energy: -274.359418 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -86.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -830.168094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.168094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.168094 (E_RNA) where: Base-Base interactions energy: -572.464 where: short stacking energy: -244.649 Base-Backbone interact. energy: -0.346 local terms energy: -257.357506 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -74.353 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: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -704.377360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.377360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.377360 (E_RNA) where: Base-Base interactions energy: -489.259 where: short stacking energy: -214.498 Base-Backbone interact. energy: -0.787 local terms energy: -214.331749 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -59.720 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: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -681.414950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.414950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.414950 (E_RNA) where: Base-Base interactions energy: -457.983 where: short stacking energy: -203.575 Base-Backbone interact. energy: 1.061 local terms energy: -224.493613 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -58.748 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: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -340.918975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.918975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.918975 (E_RNA) where: Base-Base interactions energy: -159.176 where: short stacking energy: -108.664 Base-Backbone interact. energy: -0.567 local terms energy: -181.175654 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -276.883957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.883957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.883957 (E_RNA) where: Base-Base interactions energy: -123.811 where: short stacking energy: -80.974 Base-Backbone interact. energy: -1.470 local terms energy: -151.602438 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -242.024045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.024045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.024045 (E_RNA) where: Base-Base interactions energy: -88.600 where: short stacking energy: -69.958 Base-Backbone interact. energy: -1.464 local terms energy: -151.960303 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: 12.220 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: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -986.614979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.614979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.614979 (E_RNA) where: Base-Base interactions energy: -684.821 where: short stacking energy: -295.407 Base-Backbone interact. energy: 0.214 local terms energy: -302.008268 where: bonds (distance) C4'-P energy: -53.481 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -95.519 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: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -984.539090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.539090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.539090 (E_RNA) where: Base-Base interactions energy: -692.558 where: short stacking energy: -295.994 Base-Backbone interact. energy: -0.284 local terms energy: -291.696410 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -60.089 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -97.381 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: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -956.676595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.676595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.676595 (E_RNA) where: Base-Base interactions energy: -665.515 where: short stacking energy: -285.976 Base-Backbone interact. energy: -0.492 local terms energy: -290.668839 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -91.923 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: 493 Temperature: 1.050000 Total energy: -861.497389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.497389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.497389 (E_RNA) where: Base-Base interactions energy: -579.791 where: short stacking energy: -257.744 Base-Backbone interact. energy: 0.144 local terms energy: -281.850682 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -85.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -852.679080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.679080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.679080 (E_RNA) where: Base-Base interactions energy: -586.966 where: short stacking energy: -264.606 Base-Backbone interact. energy: -1.403 local terms energy: -264.309669 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -89.200 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: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -686.761315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.761315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.761315 (E_RNA) where: Base-Base interactions energy: -450.942 where: short stacking energy: -211.508 Base-Backbone interact. energy: -0.342 local terms energy: -235.477479 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -62.281 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: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -682.670304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.670304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.670304 (E_RNA) where: Base-Base interactions energy: -459.278 where: short stacking energy: -205.766 Base-Backbone interact. energy: -0.832 local terms energy: -222.559736 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -59.258 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: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -329.522431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.522431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.522431 (E_RNA) where: Base-Base interactions energy: -165.461 where: short stacking energy: -91.523 Base-Backbone interact. energy: -0.693 local terms energy: -163.368210 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -259.913445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.913445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.913445 (E_RNA) where: Base-Base interactions energy: -99.664 where: short stacking energy: -59.970 Base-Backbone interact. energy: 0.307 local terms energy: -160.556460 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -4.396 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: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -245.367390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.367390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.367390 (E_RNA) where: Base-Base interactions energy: -85.902 where: short stacking energy: -70.442 Base-Backbone interact. energy: 1.445 local terms energy: -160.910030 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -2.185 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: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -999.651759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.651759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.651759 (E_RNA) where: Base-Base interactions energy: -692.158 where: short stacking energy: -302.120 Base-Backbone interact. energy: 0.082 local terms energy: -307.575872 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -97.267 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: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -971.882952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.882952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.882952 (E_RNA) where: Base-Base interactions energy: -674.295 where: short stacking energy: -297.728 Base-Backbone interact. energy: -0.802 local terms energy: -296.785829 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -59.920 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -96.415 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: 494 Temperature: 1.000000 Total energy: -968.880178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.880178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.880178 (E_RNA) where: Base-Base interactions energy: -674.212 where: short stacking energy: -289.961 Base-Backbone interact. energy: -0.080 local terms energy: -294.587751 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -92.720 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: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -866.635091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.635091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.635091 (E_RNA) where: Base-Base interactions energy: -579.672 where: short stacking energy: -259.211 Base-Backbone interact. energy: -0.681 local terms energy: -286.281390 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -62.857 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -80.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -842.056248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.056248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.056248 (E_RNA) where: Base-Base interactions energy: -573.407 where: short stacking energy: -251.211 Base-Backbone interact. energy: -0.300 local terms energy: -268.348633 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -80.318 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: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -687.883998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.883998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.883998 (E_RNA) where: Base-Base interactions energy: -462.896 where: short stacking energy: -207.928 Base-Backbone interact. energy: -0.551 local terms energy: -224.436383 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -54.391 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: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -645.014265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.014265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.014265 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -183.724 Base-Backbone interact. energy: -1.249 local terms energy: -210.541639 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -49.632 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: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -309.036556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.036556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.036556 (E_RNA) where: Base-Base interactions energy: -140.529 where: short stacking energy: -84.485 Base-Backbone interact. energy: -1.631 local terms energy: -166.876487 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -15.154 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: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -239.391978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.391978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.391978 (E_RNA) where: Base-Base interactions energy: -85.628 where: short stacking energy: -63.776 Base-Backbone interact. energy: -0.023 local terms energy: -153.741334 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: 5.694 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: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -212.563466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.563466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.563466 (E_RNA) where: Base-Base interactions energy: -65.534 where: short stacking energy: -62.110 Base-Backbone interact. energy: -1.471 local terms energy: -145.558362 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: 9.723 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: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -987.251523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.251523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.251523 (E_RNA) where: Base-Base interactions energy: -685.112 where: short stacking energy: -289.457 Base-Backbone interact. energy: -0.644 local terms energy: -301.495398 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -95.673 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: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -969.928746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.928746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.928746 (E_RNA) where: Base-Base interactions energy: -660.063 where: short stacking energy: -297.567 Base-Backbone interact. energy: 0.466 local terms energy: -310.331693 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -60.529 flat angles P-C4'-P energy: -46.219 tors. eta vs tors. theta energy: -97.072 Dist. restrs. and SS energy: 0.000 (S_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: -965.833283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.833283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.833283 (E_RNA) where: Base-Base interactions energy: -676.442 where: short stacking energy: -291.949 Base-Backbone interact. energy: -1.226 local terms energy: -288.165168 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -46.994 tors. eta vs tors. theta energy: -91.516 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: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -862.766033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.766033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.766033 (E_RNA) where: Base-Base interactions energy: -594.995 where: short stacking energy: -251.188 Base-Backbone interact. energy: -0.247 local terms energy: -267.524651 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -80.264 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: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -841.707845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.707845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.707845 (E_RNA) where: Base-Base interactions energy: -570.806 where: short stacking energy: -262.642 Base-Backbone interact. energy: -0.791 local terms energy: -270.110188 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -85.790 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: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -645.038976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.038976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.038976 (E_RNA) where: Base-Base interactions energy: -442.627 where: short stacking energy: -180.895 Base-Backbone interact. energy: -0.771 local terms energy: -201.640690 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -38.520 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: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -695.977029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.977029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.977029 (E_RNA) where: Base-Base interactions energy: -460.256 where: short stacking energy: -203.753 Base-Backbone interact. energy: -0.466 local terms energy: -235.255201 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -284.300012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.300012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.300012 (E_RNA) where: Base-Base interactions energy: -126.746 where: short stacking energy: -87.932 Base-Backbone interact. energy: 0.532 local terms energy: -158.085877 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: 4.303 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: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -266.311055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.311055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.311055 (E_RNA) where: Base-Base interactions energy: -109.077 where: short stacking energy: -93.156 Base-Backbone interact. energy: -1.607 local terms energy: -155.627399 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: 2.029 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: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -202.684302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.684302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.684302 (E_RNA) where: Base-Base interactions energy: -68.696 where: short stacking energy: -51.314 Base-Backbone interact. energy: 1.261 local terms energy: -135.249105 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: 8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -980.482450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.482450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.482450 (E_RNA) where: Base-Base interactions energy: -677.395 where: short stacking energy: -293.488 Base-Backbone interact. energy: -0.399 local terms energy: -302.688415 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -95.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -980.140204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.140204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.140204 (E_RNA) where: Base-Base interactions energy: -683.835 where: short stacking energy: -301.953 Base-Backbone interact. energy: -0.339 local terms energy: -295.966412 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -92.316 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: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -951.232663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.232663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.232663 (E_RNA) where: Base-Base interactions energy: -662.921 where: short stacking energy: -273.934 Base-Backbone interact. energy: -0.213 local terms energy: -288.098737 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -87.986 Dist. restrs. and SS energy: 0.000 (S_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: 496 Temperature: 1.050000 Total energy: -876.655893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.655893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.655893 (E_RNA) where: Base-Base interactions energy: -606.229 where: short stacking energy: -274.097 Base-Backbone interact. energy: -0.180 local terms energy: -270.247199 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -83.962 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: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -862.862968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.862968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.862968 (E_RNA) where: Base-Base interactions energy: -582.743 where: short stacking energy: -246.715 Base-Backbone interact. energy: -1.004 local terms energy: -279.115305 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -82.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -681.128701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.128701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.128701 (E_RNA) where: Base-Base interactions energy: -453.853 where: short stacking energy: -183.508 Base-Backbone interact. energy: -1.867 local terms energy: -225.408594 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -51.936 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: 496 Temperature: 1.200000 Total energy: -686.762425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.762425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.762425 (E_RNA) where: Base-Base interactions energy: -475.398 where: short stacking energy: -205.893 Base-Backbone interact. energy: -1.508 local terms energy: -209.856807 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -54.303 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: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -295.218274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.218274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.218274 (E_RNA) where: Base-Base interactions energy: -135.499 where: short stacking energy: -93.506 Base-Backbone interact. energy: 0.513 local terms energy: -160.231957 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -9.781 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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -288.450325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.450325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.450325 (E_RNA) where: Base-Base interactions energy: -128.431 where: short stacking energy: -72.741 Base-Backbone interact. energy: -1.205 local terms energy: -158.814568 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: 1.051 Dist. restrs. and SS energy: 0.000 (S_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: 496 Temperature: 1.350000 Total energy: -282.299785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.299785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.299785 (E_RNA) where: Base-Base interactions energy: -131.985 where: short stacking energy: -82.882 Base-Backbone interact. energy: 2.302 local terms energy: -152.616760 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -987.858629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.858629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.858629 (E_RNA) where: Base-Base interactions energy: -687.045 where: short stacking energy: -307.498 Base-Backbone interact. energy: -0.482 local terms energy: -300.331854 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -45.952 tors. eta vs tors. theta energy: -96.264 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: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -993.561251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.561251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.561251 (E_RNA) where: Base-Base interactions energy: -683.186 where: short stacking energy: -305.768 Base-Backbone interact. energy: -0.303 local terms energy: -310.071869 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -61.146 flat angles P-C4'-P energy: -47.199 tors. eta vs tors. theta energy: -97.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -961.870626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.870626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.870626 (E_RNA) where: Base-Base interactions energy: -679.378 where: short stacking energy: -293.220 Base-Backbone interact. energy: -0.544 local terms energy: -281.948080 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -89.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -862.543075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.543075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.543075 (E_RNA) where: Base-Base interactions energy: -586.105 where: short stacking energy: -258.624 Base-Backbone interact. energy: 0.120 local terms energy: -276.557551 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -89.329 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: 497 Temperature: 1.100000 Total energy: -833.048745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.048745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.048745 (E_RNA) where: Base-Base interactions energy: -562.231 where: short stacking energy: -255.140 Base-Backbone interact. energy: 1.329 local terms energy: -272.146184 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -78.451 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -725.777705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.777705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.777705 (E_RNA) where: Base-Base interactions energy: -485.836 where: short stacking energy: -218.848 Base-Backbone interact. energy: -1.039 local terms energy: -238.901949 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -68.320 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: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -663.149377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.149377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.149377 (E_RNA) where: Base-Base interactions energy: -452.249 where: short stacking energy: -191.687 Base-Backbone interact. energy: -1.361 local terms energy: -209.539343 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -52.774 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: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -303.338375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.338375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.338375 (E_RNA) where: Base-Base interactions energy: -149.197 where: short stacking energy: -105.912 Base-Backbone interact. energy: -1.134 local terms energy: -153.007131 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -243.643548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.643548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.643548 (E_RNA) where: Base-Base interactions energy: -104.427 where: short stacking energy: -76.766 Base-Backbone interact. energy: -0.490 local terms energy: -138.726259 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: 11.823 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: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -291.327665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.327665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.327665 (E_RNA) where: Base-Base interactions energy: -142.264 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.993 local terms energy: -148.069881 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -11.182 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: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -989.666960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.666960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.666960 (E_RNA) where: Base-Base interactions energy: -699.012 where: short stacking energy: -298.422 Base-Backbone interact. energy: -0.004 local terms energy: -290.650977 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -48.499 tors. eta vs tors. theta energy: -93.261 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: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -995.455416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.455416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.455416 (E_RNA) where: Base-Base interactions energy: -686.842 where: short stacking energy: -296.622 Base-Backbone interact. energy: -0.001 local terms energy: -308.612086 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -49.106 tors. eta vs tors. theta energy: -93.139 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: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -943.931914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.931914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.931914 (E_RNA) where: Base-Base interactions energy: -656.137 where: short stacking energy: -289.970 Base-Backbone interact. energy: -0.177 local terms energy: -287.617413 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -96.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -878.124805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.124805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.124805 (E_RNA) where: Base-Base interactions energy: -601.496 where: short stacking energy: -278.528 Base-Backbone interact. energy: -0.524 local terms energy: -276.104581 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -84.168 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: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -851.410171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.410171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.410171 (E_RNA) where: Base-Base interactions energy: -584.072 where: short stacking energy: -259.846 Base-Backbone interact. energy: -0.513 local terms energy: -266.824598 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -79.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -722.859885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.859885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.859885 (E_RNA) where: Base-Base interactions energy: -466.450 where: short stacking energy: -209.755 Base-Backbone interact. energy: -0.093 local terms energy: -256.317051 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -57.906 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: 498 Temperature: 1.200000 Total energy: -667.748207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.748207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.748207 (E_RNA) where: Base-Base interactions energy: -457.237 where: short stacking energy: -198.493 Base-Backbone interact. energy: -2.123 local terms energy: -208.388185 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -52.716 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: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -274.540920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.540920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.540920 (E_RNA) where: Base-Base interactions energy: -119.243 where: short stacking energy: -78.583 Base-Backbone interact. energy: -0.710 local terms energy: -154.587426 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -7.268 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: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -284.055450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.055450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.055450 (E_RNA) where: Base-Base interactions energy: -126.418 where: short stacking energy: -81.607 Base-Backbone interact. energy: 0.005 local terms energy: -157.643199 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -3.322 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: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -205.892256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.892256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.892256 (E_RNA) where: Base-Base interactions energy: -52.792 where: short stacking energy: -52.446 Base-Backbone interact. energy: -0.948 local terms energy: -152.151802 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: 7.407 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: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -984.029016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.029016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.029016 (E_RNA) where: Base-Base interactions energy: -679.881 where: short stacking energy: -292.792 Base-Backbone interact. energy: -0.695 local terms energy: -303.453144 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -96.390 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: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -961.284597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.284597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.284597 (E_RNA) where: Base-Base interactions energy: -671.106 where: short stacking energy: -282.504 Base-Backbone interact. energy: -0.985 local terms energy: -289.193194 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -93.209 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: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -977.744571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.744571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.744571 (E_RNA) where: Base-Base interactions energy: -677.089 where: short stacking energy: -295.805 Base-Backbone interact. energy: -0.687 local terms energy: -299.969178 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -95.122 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: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -865.495538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.495538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.495538 (E_RNA) where: Base-Base interactions energy: -570.649 where: short stacking energy: -272.609 Base-Backbone interact. energy: 0.572 local terms energy: -295.418276 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -88.459 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: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -852.523822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.523822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.523822 (E_RNA) where: Base-Base interactions energy: -577.991 where: short stacking energy: -238.069 Base-Backbone interact. energy: 2.561 local terms energy: -277.093098 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -80.863 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: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -711.284710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.284710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.284710 (E_RNA) where: Base-Base interactions energy: -473.652 where: short stacking energy: -214.079 Base-Backbone interact. energy: -0.153 local terms energy: -237.479841 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -68.823 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: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -633.069610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.069610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.069610 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -176.417 Base-Backbone interact. energy: 0.847 local terms energy: -213.683964 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -50.288 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: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -336.767652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.767652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.767652 (E_RNA) where: Base-Base interactions energy: -157.291 where: short stacking energy: -99.745 Base-Backbone interact. energy: 0.329 local terms energy: -179.805680 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -258.897690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.897690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.897690 (E_RNA) where: Base-Base interactions energy: -100.458 where: short stacking energy: -72.953 Base-Backbone interact. energy: -0.547 local terms energy: -157.892962 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -0.260 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: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -214.003061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.003061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.003061 (E_RNA) where: Base-Base interactions energy: -71.729 where: short stacking energy: -49.516 Base-Backbone interact. energy: 0.980 local terms energy: -143.254428 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -981.221359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.221359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.221359 (E_RNA) where: Base-Base interactions energy: -677.753 where: short stacking energy: -292.169 Base-Backbone interact. energy: -0.842 local terms energy: -302.626036 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -62.422 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -93.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -977.716718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.716718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.716718 (E_RNA) where: Base-Base interactions energy: -675.786 where: short stacking energy: -295.277 Base-Backbone interact. energy: -0.064 local terms energy: -301.866584 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -94.613 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: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -962.210256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.210256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.210256 (E_RNA) where: Base-Base interactions energy: -665.234 where: short stacking energy: -280.421 Base-Backbone interact. energy: -0.030 local terms energy: -296.946524 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -93.463 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: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -847.565458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.565458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.565458 (E_RNA) where: Base-Base interactions energy: -579.523 where: short stacking energy: -252.807 Base-Backbone interact. energy: -1.934 local terms energy: -266.108370 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -77.406 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: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -873.695832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.695832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.695832 (E_RNA) where: Base-Base interactions energy: -585.453 where: short stacking energy: -262.442 Base-Backbone interact. energy: 0.345 local terms energy: -288.587971 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -87.130 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: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -688.892904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.892904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.892904 (E_RNA) where: Base-Base interactions energy: -456.462 where: short stacking energy: -194.174 Base-Backbone interact. energy: -0.210 local terms energy: -232.220847 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -607.994526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.994526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.994526 (E_RNA) where: Base-Base interactions energy: -386.802 where: short stacking energy: -163.333 Base-Backbone interact. energy: 3.373 local terms energy: -224.565573 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -45.873 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: 500 Temperature: 1.250000 Total energy: -321.198369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.198369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.198369 (E_RNA) where: Base-Base interactions energy: -169.201 where: short stacking energy: -94.592 Base-Backbone interact. energy: 1.091 local terms energy: -153.088163 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -243.028503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.028503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.028503 (E_RNA) where: Base-Base interactions energy: -94.013 where: short stacking energy: -61.939 Base-Backbone interact. energy: -2.112 local terms energy: -146.903122 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -30.002 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: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -216.019786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.019786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.019786 (E_RNA) where: Base-Base interactions energy: -88.609 where: short stacking energy: -68.250 Base-Backbone interact. energy: 4.557 local terms energy: -131.967490 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: 5.654 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: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -990.455610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.455610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.455610 (E_RNA) where: Base-Base interactions energy: -688.778 where: short stacking energy: -309.057 Base-Backbone interact. energy: -0.045 local terms energy: -301.632186 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -93.695 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: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -952.716512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.716512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.716512 (E_RNA) where: Base-Base interactions energy: -653.660 where: short stacking energy: -281.333 Base-Backbone interact. energy: -1.132 local terms energy: -297.923887 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -88.200 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: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -949.460434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.460434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.460434 (E_RNA) where: Base-Base interactions energy: -652.434 where: short stacking energy: -290.079 Base-Backbone interact. energy: -0.119 local terms energy: -296.907169 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -92.423 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: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -872.113181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.113181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.113181 (E_RNA) where: Base-Base interactions energy: -592.537 where: short stacking energy: -264.265 Base-Backbone interact. energy: -0.289 local terms energy: -279.286949 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -86.828 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: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -822.408710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.408710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.408710 (E_RNA) where: Base-Base interactions energy: -564.745 where: short stacking energy: -254.257 Base-Backbone interact. energy: -1.139 local terms energy: -256.524427 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -77.771 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: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -702.390102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.390102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.390102 (E_RNA) where: Base-Base interactions energy: -457.810 where: short stacking energy: -196.738 Base-Backbone interact. energy: 0.365 local terms energy: -244.944744 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -66.990 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: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -625.121779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.121779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.121779 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -180.249 Base-Backbone interact. energy: -0.143 local terms energy: -223.352632 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -46.114 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: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -330.168310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.168310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.168310 (E_RNA) where: Base-Base interactions energy: -186.259 where: short stacking energy: -77.487 Base-Backbone interact. energy: 0.811 local terms energy: -144.720395 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -0.831 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: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -273.329810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.329810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.329810 (E_RNA) where: Base-Base interactions energy: -129.393 where: short stacking energy: -89.175 Base-Backbone interact. energy: 1.075 local terms energy: -145.011601 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -217.530839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.530839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.530839 (E_RNA) where: Base-Base interactions energy: -64.344 where: short stacking energy: -58.450 Base-Backbone interact. energy: -1.020 local terms energy: -152.166398 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: 3.575 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 41914728 moves confirmed later: 46437545 all moves confirmed: 88352273 percent of confirmed moves: 11.044034 current total energy: -928.294526 recalc. total energy: -928.294526 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 80179429 moves confirmed later: 96186227 all moves confirmed: 176365656 percent of confirmed moves: 22.045707 current total energy: -911.378083 recalc. total energy: -911.378083 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 40128258 moves confirmed later: 43959715 all moves confirmed: 84087973 percent of confirmed moves: 10.510997 current total energy: -888.020844 recalc. total energy: -888.020844 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 45481487 moves confirmed later: 50608158 all moves confirmed: 96089645 percent of confirmed moves: 12.011206 current total energy: -814.004532 recalc. total energy: -814.004532 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 58823884 moves confirmed later: 68071833 all moves confirmed: 126895717 percent of confirmed moves: 15.861965 current total energy: -716.422673 recalc. total energy: -716.422673 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 86166462 moves confirmed later: 103861590 all moves confirmed: 190028052 percent of confirmed moves: 23.753507 current total energy: -647.086699 recalc. total energy: -647.086699 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 43607110 moves confirmed later: 48620974 all moves confirmed: 92228084 percent of confirmed moves: 11.528510 current total energy: -590.910743 recalc. total energy: -590.910743 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 49541075 moves confirmed later: 56194928 all moves confirmed: 105736003 percent of confirmed moves: 13.217000 current total energy: -266.354863 recalc. total energy: -266.354863 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 84815651 moves confirmed later: 101707551 all moves confirmed: 186523202 percent of confirmed moves: 23.315400 current total energy: -109.125913 recalc. total energy: -109.125913 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 65763666 moves confirmed later: 77007629 all moves confirmed: 142771295 percent of confirmed moves: 17.846412 current total energy: -174.541154 recalc. total energy: -174.541154 out arg RESULTS//1/hsa-mir-100_MI000010-8e977b3e_01 Time of doing 8000000 iterations: 7609.839 seconds